BACITRACIN B3

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 Search

SMILES

[H][C@]1(CCCN)NC(=O)[C@H](CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@@H](CC3=CC=CC=C3)NC(=O)[C@@]([H])(NC1=O)[C@@H](C)CC)NC(=O)[C@@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]4CSC(=N4)[C@@H](N)[C@@H](C)CC)C(C)C

InChI

InChIKey=KPXXOQKPVWZIEU-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)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)/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 15:45:28 UTC 2023` Edited by `admin` on `Fri Dec 15 15:45:28 UTC 2023`
Record UNII	1RE2J07DT4
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

BACITRACIN B3

Common Name

English

BACITRACIN B2 (SIEGEL)

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-VALYL-L-LYSYL-D-ORNITHYL-L-ISOLEUCYL-D-PHENYLALANYL-L-HISTIDYL-D-.ALPHA.-ASPARTYL-, (10->4)-LACTAM

Systematic Name

English

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