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Details

Stereochemistry ABSOLUTE
Molecular Formula C65H99N17O16S.Zn
Molecular Weight 1472.06
Optical Activity UNSPECIFIED
Defined Stereocenters 14 / 14
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of BACITRACIN B3 ZINC

SMILES

[Zn++].[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(C)C)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@@H](C)CC

InChI

InChIKey=POBCWZFLCNSFKA-VSYREJSLSA-L
InChI=1S/C65H101N17O16S.Zn/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)81-52(34(5)6)63(97)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)79-64(98)53(36(8)10-2)82-56(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,74,97)(H,75,96)(H,76,93)(H,77,95)(H,78,94)(H,79,98)(H,81,91)(H,82,90)(H,84,85)(H,86,87);/q;+2/p-2/t35-,36-,39-,40+,41+,42-,43+,44-,45-,46+,47-,51-,52-,53-;/m0./s1

HIDE SMILES / InChI

Molecular Formula C65H99N17O16S
Molecular Weight 1406.651
Charge -2
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 14 / 14
E/Z Centers 4
Optical Activity UNSPECIFIED

Molecular Formula Zn
Molecular Weight 65.409
Charge 2
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Fri Dec 15 16:01:05 GMT 2023
Edited
by admin
on Fri Dec 15 16:01:05 GMT 2023
Record UNII
4BI59P9RHH
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
BACITRACIN B3 ZINC
Common Name English
Code System Code Type Description
PUBCHEM
154925854
Created by admin on Fri Dec 15 16:01:05 GMT 2023 , Edited by admin on Fri Dec 15 16:01:05 GMT 2023
PRIMARY
FDA UNII
4BI59P9RHH
Created by admin on Fri Dec 15 16:01:05 GMT 2023 , Edited by admin on Fri Dec 15 16:01:05 GMT 2023
PRIMARY
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