U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry MIXED
Molecular Formula C112H162N36O43S10
Molecular Weight 3021.35
Optical Activity UNSPECIFIED
Defined Stereocenters 14 / 16
E/Z Centers 0
Charge 0
Stereo Comments Assumed mixed

SHOW SMILES / InChI
Structure of BIBAPCITIDE

SMILES

CC(=O)NCSC[C@H](NC(=O)CNC(=O)[C@H](CSCNC(C)=O)NC(=O)CNC(=O)CNC(=O)[C@@H]1CSCC(=O)N[C@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CSCCCN)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N1)C(=O)NCC(=O)NCC(=O)N[C@@H](CSC3CC(=O)N(COCN4C(=O)CC(SC[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CSCNC(C)=O)NC(=O)CNC(=O)[C@H](CSCNC(C)=O)NC(=O)CNC(=O)CNC(=O)[C@@H]5CSCC(=O)N[C@H](CC6=CC=C(O)C=C6)C(=O)N[C@@H](CSCCCN)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N5)C(N)=O)C4=O)C3=O)C(N)=O

InChI

InChIKey=NQQYGNMPSAJCFD-SLUARSHGSA-N
InChI=1S/C112H162N36O43S10/c1-55(149)129-49-196-41-69(141-89(165)35-125-101(179)71(43-198-51-131-57(3)151)139-85(161)31-119-81(157)27-123-105(183)75-39-194-47-91(167)135-63(19-59-7-11-61(153)12-8-59)107(185)143-73(37-192-17-5-15-113)103(181)127-33-87(163)133-65(21-95(171)172)109(187)145-75)99(177)121-25-79(155)117-29-83(159)137-67(97(115)175)45-200-77-23-93(169)147(111(77)189)53-191-54-148-94(170)24-78(112(148)190)201-46-68(98(116)176)138-84(160)30-118-80(156)26-122-100(178)70(42-197-50-130-56(2)150)142-90(166)36-126-102(180)72(44-199-52-132-58(4)152)140-86(162)32-120-82(158)28-124-106(184)76-40-195-48-92(168)136-64(20-60-9-13-62(154)14-10-60)108(186)144-74(38-193-18-6-16-114)104(182)128-34-88(164)134-66(22-96(173)174)110(188)146-76/h7-14,63-78,153-154H,5-6,15-54,113-114H2,1-4H3,(H2,115,175)(H2,116,176)(H,117,155)(H,118,156)(H,119,157)(H,120,158)(H,121,177)(H,122,178)(H,123,183)(H,124,184)(H,125,179)(H,126,180)(H,127,181)(H,128,182)(H,129,149)(H,130,150)(H,131,151)(H,132,152)(H,133,163)(H,134,164)(H,135,167)(H,136,168)(H,137,159)(H,138,160)(H,139,161)(H,140,162)(H,141,165)(H,142,166)(H,143,185)(H,144,186)(H,145,187)(H,146,188)(H,171,172)(H,173,174)/t63-,64-,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77?,78?/m1/s1

HIDE SMILES / InChI

Molecular Formula C112H162N36O43S10
Molecular Weight 3021.35
Charge 0
Count
Stereochemistry MIXED
Additional Stereochemistry No
Defined Stereocenters 14 / 16
E/Z Centers 20
Optical Activity UNSPECIFIED

Bibapcitide, a 26 amino acid, bis-succinimidomethyl ether-linked dimer of the peptide apcitide is a component of lyophilized kit having the trade name AcuTect. When pertechnetate (99mTcO4-) is added to the AcuTect radiopharmaceutical kit and the resulting kit is heated, [99mTcO] apcitide forms. This kit is used for scintigraphic imaging of veins to identify acute venous thrombosis in the lower legs.

Approval Year

PubMed

PubMed

TitleDatePubMed
Substance Class Chemical
Created
by admin
on Fri Dec 15 16:15:19 GMT 2023
Edited
by admin
on Fri Dec 15 16:15:19 GMT 2023
Record UNII
54M83JF5OX
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
BIBAPCITIDE
II   INN   USAN  
INN   USAN  
Official Name English
bibapcitide [INN]
Common Name English
P280
Code English
TECHNETIUM TC 99M APCITIDE DIMER [MI]
Common Name English
BIBAPCITIDE [USAN]
Common Name English
BIBAPCITIDE [II]
Common Name English
P-280
Code English
Code System Code Type Description
PUBCHEM
16135469
Created by admin on Fri Dec 15 16:15:19 GMT 2023 , Edited by admin on Fri Dec 15 16:15:19 GMT 2023
PRIMARY
INN
7698
Created by admin on Fri Dec 15 16:15:19 GMT 2023 , Edited by admin on Fri Dec 15 16:15:19 GMT 2023
PRIMARY
FDA UNII
54M83JF5OX
Created by admin on Fri Dec 15 16:15:19 GMT 2023 , Edited by admin on Fri Dec 15 16:15:19 GMT 2023
PRIMARY
CAS
153507-46-1
Created by admin on Fri Dec 15 16:15:19 GMT 2023 , Edited by admin on Fri Dec 15 16:15:19 GMT 2023
PRIMARY
USAN
JJ-21
Created by admin on Fri Dec 15 16:15:19 GMT 2023 , Edited by admin on Fri Dec 15 16:15:19 GMT 2023
PRIMARY
SMS_ID
100000085896
Created by admin on Fri Dec 15 16:15:19 GMT 2023 , Edited by admin on Fri Dec 15 16:15:19 GMT 2023
PRIMARY
NCI_THESAURUS
C166813
Created by admin on Fri Dec 15 16:15:19 GMT 2023 , Edited by admin on Fri Dec 15 16:15:19 GMT 2023
PRIMARY
ChEMBL
CHEMBL2106413
Created by admin on Fri Dec 15 16:15:19 GMT 2023 , Edited by admin on Fri Dec 15 16:15:19 GMT 2023
PRIMARY
EVMPD
SUB05814MIG
Created by admin on Fri Dec 15 16:15:19 GMT 2023 , Edited by admin on Fri Dec 15 16:15:19 GMT 2023
PRIMARY
MERCK INDEX
m10505
Created by admin on Fri Dec 15 16:15:19 GMT 2023 , Edited by admin on Fri Dec 15 16:15:19 GMT 2023
PRIMARY Merck Index