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

Details

Stereochemistry ABSOLUTE
Molecular Formula C87H129N27O30S2
Molecular Weight 2097.248
Optical Activity UNSPECIFIED
Defined Stereocenters 18 / 18
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of MIBENRATIDE

SMILES

CC(C)[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC4=CC=C(O)C=C4)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N5CCC[C@H]5C(=O)N[C@@H](CCCCN)C(=O)N3

InChI

InChIKey=CQXYENUJCPYPTI-LZUXSVOASA-N
InChI=1S/C87H129N27O30S2/c1-40(2)67-84(143)103-49(23-25-61(89)117)70(129)98-42(4)69(128)104-54(34-64(121)122)77(136)101-50(24-26-63(119)120)71(130)97-41(3)68(127)99-47(16-10-28-95-86(91)92)72(131)100-48(17-11-29-96-87(93)94)74(133)111-58-38-145-146-39-59(82(141)110-57(37-115)80(139)108-55(35-65(123)124)78(137)105-52(79(138)113-67)31-43-13-6-5-7-14-43)112-73(132)46(15-8-9-27-88)102-83(142)60-18-12-30-114(60)85(144)56(36-66(125)126)109-76(135)53(33-62(90)118)107-75(134)51(106-81(58)140)32-44-19-21-45(116)22-20-44/h5-7,13-14,19-22,40-42,46-60,67,115-116H,8-12,15-18,23-39,88H2,1-4H3,(H2,89,117)(H2,90,118)(H,97,130)(H,98,129)(H,99,127)(H,100,131)(H,101,136)(H,102,142)(H,103,143)(H,104,128)(H,105,137)(H,106,140)(H,107,134)(H,108,139)(H,109,135)(H,110,141)(H,111,133)(H,112,132)(H,113,138)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H4,91,92,95)(H4,93,94,96)/t41-,42-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,67-/m0/s1

HIDE SMILES / InChI

Molecular Formula C87H129N27O30S2
Molecular Weight 2097.248
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 18 / 18
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 11:13:07 GMT 2023
Edited
by admin
on Sat Dec 16 11:13:07 GMT 2023
Record UNII
P1T1143877
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
MIBENRATIDE
INN   WHO-DD  
INN  
Official Name English
Mibenratide [WHO-DD]
Common Name English
mibenratide [INN]
Common Name English
JNJ-54452840
Code English
Code System Code Type Description
FDA UNII
P1T1143877
Created by admin on Sat Dec 16 11:13:08 GMT 2023 , Edited by admin on Sat Dec 16 11:13:08 GMT 2023
PRIMARY
PUBCHEM
86278343
Created by admin on Sat Dec 16 11:13:08 GMT 2023 , Edited by admin on Sat Dec 16 11:13:08 GMT 2023
PRIMARY
NCI_THESAURUS
C174826
Created by admin on Sat Dec 16 11:13:08 GMT 2023 , Edited by admin on Sat Dec 16 11:13:08 GMT 2023
PRIMARY
CAS
1239011-83-6
Created by admin on Sat Dec 16 11:13:08 GMT 2023 , Edited by admin on Sat Dec 16 11:13:08 GMT 2023
PRIMARY
EPA CompTox
DTXSID501031265
Created by admin on Sat Dec 16 11:13:08 GMT 2023 , Edited by admin on Sat Dec 16 11:13:08 GMT 2023
PRIMARY
INN
9990
Created by admin on Sat Dec 16 11:13:08 GMT 2023 , Edited by admin on Sat Dec 16 11:13:08 GMT 2023
PRIMARY
Related Record Type Details
TARGET -> INHIBITOR
Related Record Type Details
ACTIVE MOIETY