Chemical Components in the PDB

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A1AZR : Summary

Code

A1AZR

One-letter code

X

Molecule name

2-(4-butylbenzene-1-sulfonamido)-5-(4-{3-carboxy-4-[4-(2-methoxyethyl)benzene-1-sulfonamido]anilino}-4-oxobutanamido)benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(4-butylbenzene-1-sulfonamido)-5-(4-{3-carboxy-4-[4-(2-methoxyethyl)benzene-1-sulfonamido]anilino}-4-oxobutanamido)benzoic acid
OpenEye OEToolkits 2.0.7 2-[(4-butylphenyl)sulfonylamino]-5-[[4-[[3-carboxy-4-[[4-(2-methoxyethyl)phenyl]sulfonylamino]phenyl]amino]-4-oxidanylidene-butanoyl]amino]benzoic acid

Formula

C37 H40 N4 O11 S2

Formal charge

0

Molecular weight

780.864 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(Nc1ccc(NC(=O)CCC(=O)Nc2cc(C(=O)O)c(NS(=O)(=O)c3ccc(CCCC)cc3)cc2)cc1C(=O)O)c1ccc(CCOC)cc1
SMILES CACTVS 3.385 CCCCc1ccc(cc1)[S](=O)(=O)Nc2ccc(NC(=O)CCC(=O)Nc3ccc(N[S](=O)(=O)c4ccc(CCOC)cc4)c(c3)C(O)=O)cc2C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CCCCc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2C(=O)O)NC(=O)CCC(=O)Nc3ccc(c(c3)C(=O)O)NS(=O)(=O)c4ccc(cc4)CCOC
Canonical SMILES CACTVS 3.385 CCCCc1ccc(cc1)[S](=O)(=O)Nc2ccc(NC(=O)CCC(=O)Nc3ccc(N[S](=O)(=O)c4ccc(CCOC)cc4)c(c3)C(O)=O)cc2C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2C(=O)O)NC(=O)CCC(=O)Nc3ccc(c(c3)C(=O)O)NS(=O)(=O)c4ccc(cc4)CCOC

IUPAC InChI

InChI=1S/C37H40N4O11S2/c1-3-4-5-24-6-12-28(13-7-24)53(48,49)40-32-16-10-26(22-30(32)36(44)45)38-34(42)18-19-35(43)39-27-11-17-33(31(23-27)37(46)47)41-54(50,51)29-14-8-25(9-15-29)20-21-52-2/h6-17,22-23,40-41H,3-5,18-21H2,1-2H3,(H,38,42)(H,39,43)(H,44,45)(H,46,47)

IUPAC InChI key

ZUDKFHHJONZZCP-UHFFFAOYSA-N
A1AZR

wwPDB Information

Atom count

94 (54 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-07-24

Last modified at

2024-08-30

Status

Released

Obsoleted

Not Assigned