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

Details

Stereochemistry ABSOLUTE
Molecular Formula C65H101N17O16S
Molecular Weight 1408.667
Optical Activity UNSPECIFIED
Defined Stereocenters 14 / 14
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of BACITRACIN B2

SMILES

[H][C@](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CSC(=N1)[C@@H](N)[C@@H](C)CC)([C@@H](C)CC)C(=O)N[C@H]2CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CC3=CNC=N3)NC(=O)[C@@H](CC4=CC=CC=C4)NC(=O)[C@@]([H])(NC(=O)[C@@]([H])(CCCN)NC2=O)C(C)C

InChI

InChIKey=CDTJNKFURPZXMS-QTFUODODSA-N
InChI=1S/C65H101N17O16S/c1-9-35(7)51(68)65-80-47(31-99-65)62(96)75-42(25-33(3)4)58(92)73-41(21-22-49(84)85)57(91)82-53(36(8)10-2)64(98)74-39-19-14-15-24-70-54(88)45(28-48(67)83)77-61(95)46(29-50(86)87)78-60(94)44(27-38-30-69-32-71-38)76-59(93)43(26-37-17-12-11-13-18-37)79-63(97)52(34(5)6)81-56(90)40(20-16-23-66)72-55(39)89/h11-13,17-18,30,32-36,39-47,51-53H,9-10,14-16,19-29,31,66,68H2,1-8H3,(H2,67,83)(H,69,71)(H,70,88)(H,72,89)(H,73,92)(H,74,98)(H,75,96)(H,76,93)(H,77,95)(H,78,94)(H,79,97)(H,81,90)(H,82,91)(H,84,85)(H,86,87)/t35-,36-,39-,40+,41+,42-,43+,44-,45-,46+,47-,51-,52-,53-/m0/s1

HIDE SMILES / InChI

Molecular Formula C65H101N17O16S
Molecular Weight 1408.667
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 14 / 14
E/Z Centers 4
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Fri Dec 15 15:30:47 GMT 2023
Edited
by admin
on Fri Dec 15 15:30:47 GMT 2023
Record UNII
AM2V8LQG5X
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
BACITRACIN B2
Common Name English
BACITRACIN B1A
Common Name English
L-ASPARAGINE, N-(((4R)-2-((1S,2S)-1-AMINO-2-METHYLBUTYL)-4,5-DIHYDRO-4-THIAZOLYL)CARBONYL)-L-LEUCYL-D-.ALPHA.-GLUTAMYL-L-ISOLEUCYL-L-LYSYL-D-ORNITHYL-L-VALYL-D-PHENYLALANYL-L-HISTIDYL-D-.ALPHA.-ASPARTYL-, (10->4)-LACTAM
Systematic Name English
Classification Tree Code System Code
NCI_THESAURUS C295
Created by admin on Fri Dec 15 15:30:47 GMT 2023 , Edited by admin on Fri Dec 15 15:30:47 GMT 2023
Code System Code Type Description
CAS
57762-79-5
Created by admin on Fri Dec 15 15:30:47 GMT 2023 , Edited by admin on Fri Dec 15 15:30:47 GMT 2023
PRIMARY
EPA CompTox
DTXSID30206452
Created by admin on Fri Dec 15 15:30:47 GMT 2023 , Edited by admin on Fri Dec 15 15:30:47 GMT 2023
PRIMARY
PUBCHEM
73415843
Created by admin on Fri Dec 15 15:30:47 GMT 2023 , Edited by admin on Fri Dec 15 15:30:47 GMT 2023
PRIMARY
FDA UNII
AM2V8LQG5X
Created by admin on Fri Dec 15 15:30:47 GMT 2023 , Edited by admin on Fri Dec 15 15:30:47 GMT 2023
PRIMARY
NCI_THESAURUS
C82645
Created by admin on Fri Dec 15 15:30:47 GMT 2023 , Edited by admin on Fri Dec 15 15:30:47 GMT 2023
PRIMARY
Related Record Type Details
SALT/SOLVATE -> PARENT
SALT/SOLVATE -> PARENT
Related Record Type Details
ACTIVE MOIETY