N-[N-Acetyl-4-O-[2-(acetylamino)-2-deoxy-?-D-glucopyranosyl]-1,6-anhydro-?-muramoyl]-L-alanyl-D-?-glutamyl-(6R)-6-carboxy-L-lysyl-D-alanine

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C37H59N7O20
Molecular Weight	921.8993
Optical Activity	UNSPECIFIED
Defined Stereocenters	16 / 16
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of N-[N-Acetyl-4-O-[2-(acetylamino)-2-deoxy-?-D-glucopyranosyl]-1,6-anhydro-?-muramoyl]-L-alanyl-D-?-glutamyl-(6R)-6-carboxy-L-lysyl-D-alanine

Structure Search

SMILES

C[C@@H](NC(=O)[C@H](CCC[C@@H](N)C(O)=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H]2OC[C@@H](O2)[C@H]1O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)C(O)=O)C(O)=O

InChI

InChIKey=UPFMKPIBAIPLHT-RSJSDIDPSA-N

InChI=1S/C37H59N7O20/c1-13(30(51)44-20(35(58)59)9-10-23(48)43-19(8-6-7-18(38)34(56)57)32(53)40-14(2)33(54)55)39-31(52)15(3)61-29-25(42-17(5)47)36-60-12-22(63-36)28(29)64-37-24(41-16(4)46)27(50)26(49)21(11-45)62-37/h13-15,18-22,24-29,36-37,45,49-50H,6-12,38H2,1-5H3,(H,39,52)(H,40,53)(H,41,46)(H,42,47)(H,43,48)(H,44,51)(H,54,55)(H,56,57)(H,58,59)/t13-,14+,15+,18+,19-,20+,21+,22+,24+,25+,26+,27+,28+,29+,36+,37-/m0/s1

HIDE SMILES / InChI

Molecular Formula	C37H59N7O20
Molecular Weight	921.8993
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	16 / 16
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 08:02:51 GMT 2025` Edited by `admin` on `Wed Apr 02 08:02:51 GMT 2025`
Record UNII	MJ92ND3XT9
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

N-[N-Acetyl-4-O-[2-(acetylamino)-2-deoxy-?-D-glucopyranosyl]-1,6-anhydro-?-muramoyl]-L-alanyl-D-?-glutamyl-(6R)-6-carboxy-L-lysyl-D-alanine

Systematic Name

English

Tat-BP

Preferred Name

English

D-Alanine, N-[N<SUP>2</SUP>-[N-[N-[N-acetyl-4-O-[2-(acetylamino)-2-deoxy-?-D-glucopyranosyl]-1,6-anhydro-?-muramoyl]-L-alanyl]-D-?-glutamyl]-(R)-6-carboxy-L-lysyl]-

Systematic Name

English

Tracheal cytotoxin, bordetella pertussis

Common Name

English

D-Alanine, N-[N-acetyl-4-O-[2-(acetylamino)-2-deoxy-?-D-glucopyranosyl]-1,6-anhydro-?-muramoyl]-L-alanyl-D-?-glutamyl-(6R)-6-carboxy-L-lysyl

Systematic Name

English

(2R,6S)-6-[[(4R)-4-[[(2S)-2-[[(2R)-2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-2-amino-7-[[(

Systematic Name

English

Code System Code Type Description

EPA CompTox

DTXSID90276530

Created by admin on Wed Apr 02 08:02:51 GMT 2025 , Edited by admin on Wed Apr 02 08:02:51 GMT 2025

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FDA UNII

MJ92ND3XT9

Created by admin on Wed Apr 02 08:02:51 GMT 2025 , Edited by admin on Wed Apr 02 08:02:51 GMT 2025

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CAS

94102-64-4

Created by admin on Wed Apr 02 08:02:51 GMT 2025 , Edited by admin on Wed Apr 02 08:02:51 GMT 2025

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PUBCHEM

163626

Created by admin on Wed Apr 02 08:02:51 GMT 2025 , Edited by admin on Wed Apr 02 08:02:51 GMT 2025

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