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

Details

Stereochemistry ABSOLUTE
Molecular Formula C122H172N22O40
Molecular Weight 2586.7945
Optical Activity UNSPECIFIED
Defined Stereocenters 31 / 31
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of COLIMECYCLINE

SMILES

[H][C@@]12[C@@H](O)[C@@]3([H])C(C(=O)C4=C(O)C=CC=C4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCNCC[C@H](NC(=O)CCCC[C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCNC(=O)C5=C(O)[C@@H](N(C)C)[C@]6([H])[C@@H](O)[C@@]7([H])C(C(=O)C8=C(O)C=CC=C8[C@@]7(C)O)=C(O)[C@]6(O)C5=O)C(=O)N[C@H]9CCNC(=O)[C@@]([H])(NC(=O)[C@H](CCNCNC(=O)C%10=C(O)[C@@H](N(C)C)[C@]%11([H])[C@@H](O)[C@@]%12([H])C(C(=O)C%13=C(O)C=CC=C%13[C@@]%12(C)O)=C(O)[C@]%11(O)C%10=O)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC9=O)[C@@H](C)O)=C(O)[C@H]2N(C)C

InChI

InChIKey=UZNWSTUSXOVSQZ-HIDVEBLVSA-N
InChI=1S/C122H172N22O40/c1-18-51(6)24-19-20-31-68(150)132-59(34-40-125-46-129-112(174)75-92(154)86(142(12)13)81-95(157)78-72(98(160)120(81,182)101(75)163)89(151)69-54(117(78,9)179)25-21-28-65(69)147)108(170)141-85(53(8)146)116(178)137-60(35-41-126-47-130-113(175)76-93(155)87(143(14)15)82-96(158)79-73(99(161)121(82,183)102(76)164)90(152)70-55(118(79,10)180)26-22-29-66(70)148)106(168)136-62-37-43-128-115(177)84(52(7)145)140-109(171)61(135-104(166)57(32-38-123)134-110(172)63(44-49(2)3)139-111(173)64(45-50(4)5)138-105(167)58(33-39-124)133-107(62)169)36-42-127-48-131-114(176)77-94(156)88(144(16)17)83-97(159)80-74(100(162)122(83,184)103(77)165)91(153)71-56(119(80,11)181)27-23-30-67(71)149/h21-23,25-30,49-53,57-64,78-88,95-97,125-127,145-149,154-162,179-184H,18-20,24,31-48,123-124H2,1-17H3,(H,128,177)(H,129,174)(H,130,175)(H,131,176)(H,132,150)(H,133,169)(H,134,172)(H,135,166)(H,136,168)(H,137,178)(H,138,167)(H,139,173)(H,140,171)(H,141,170)/t51-,52+,53+,57-,58-,59-,60-,61-,62-,63-,64+,78+,79+,80+,81+,82+,83+,84-,85-,86-,87-,88-,95-,96-,97-,117+,118+,119+,120-,121-,122-/m0/s1

HIDE SMILES / InChI

Molecular Formula C122H172N22O40
Molecular Weight 2586.7945
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 28 / 31
E/Z Centers 7
Optical Activity UNSPECIFIED

Colimecycline is an antibiotic of the tetracycline group.

Approval Year

Substance Class Chemical
Created
by admin
on Fri Dec 15 18:49:49 GMT 2023
Edited
by admin
on Fri Dec 15 18:49:49 GMT 2023
Record UNII
F8Q3A8BEOB
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
COLIMECYCLINE
INN  
INN  
Official Name English
colimecycline [INN]
Common Name English
Code System Code Type Description
EPA CompTox
DTXSID701014463
Created by admin on Fri Dec 15 18:49:49 GMT 2023 , Edited by admin on Fri Dec 15 18:49:49 GMT 2023
PRIMARY
SMS_ID
100000084246
Created by admin on Fri Dec 15 18:49:49 GMT 2023 , Edited by admin on Fri Dec 15 18:49:49 GMT 2023
PRIMARY
CAS
58298-92-3
Created by admin on Fri Dec 15 18:49:49 GMT 2023 , Edited by admin on Fri Dec 15 18:49:49 GMT 2023
PRIMARY
PUBCHEM
76963200
Created by admin on Fri Dec 15 18:49:49 GMT 2023 , Edited by admin on Fri Dec 15 18:49:49 GMT 2023
PRIMARY
ChEMBL
CHEMBL2103916
Created by admin on Fri Dec 15 18:49:49 GMT 2023 , Edited by admin on Fri Dec 15 18:49:49 GMT 2023
PRIMARY
FDA UNII
F8Q3A8BEOB
Created by admin on Fri Dec 15 18:49:49 GMT 2023 , Edited by admin on Fri Dec 15 18:49:49 GMT 2023
PRIMARY
INN
3695
Created by admin on Fri Dec 15 18:49:49 GMT 2023 , Edited by admin on Fri Dec 15 18:49:49 GMT 2023
PRIMARY
EVMPD
SUB06800MIG
Created by admin on Fri Dec 15 18:49:49 GMT 2023 , Edited by admin on Fri Dec 15 18:49:49 GMT 2023
PRIMARY
NCI_THESAURUS
C169862
Created by admin on Fri Dec 15 18:49:49 GMT 2023 , Edited by admin on Fri Dec 15 18:49:49 GMT 2023
PRIMARY