Chemical Components in the PDB

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Q01 : Summary

Code

Q01

One-letter code

X

Molecule name

2-({[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonyl}amino)-5-{[3-oxo-3-(phenylamino)propyl]sulfanyl}benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-({[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonyl}amino)-5-{[3-oxo-3-(phenylamino)propyl]sulfanyl}benzoic acid
OpenEye OEToolkits 2.0.7 2-[[4-(4-~{tert}-butylphenyl)piperazin-1-yl]sulfonylamino]-5-(3-oxidanylidene-3-phenylazanyl-propyl)sulfanyl-benzoic acid

Formula

C30 H36 N4 O5 S2

Formal charge

0

Molecular weight

596.761 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(ccccc1)NC(CCSc4cc(C(O)=O)c(NS(=O)(=O)N3CCN(c2ccc(C(C)(C)C)cc2)CC3)cc4)=O
SMILES CACTVS 3.385 CC(C)(C)c1ccc(cc1)N2CCN(CC2)[S](=O)(=O)Nc3ccc(SCCC(=O)Nc4ccccc4)cc3C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)c1ccc(cc1)N2CCN(CC2)S(=O)(=O)Nc3ccc(cc3C(=O)O)SCCC(=O)Nc4ccccc4
Canonical SMILES CACTVS 3.385 CC(C)(C)c1ccc(cc1)N2CCN(CC2)[S](=O)(=O)Nc3ccc(SCCC(=O)Nc4ccccc4)cc3C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)c1ccc(cc1)N2CCN(CC2)S(=O)(=O)Nc3ccc(cc3C(=O)O)SCCC(=O)Nc4ccccc4

IUPAC InChI

InChI=1S/C30H36N4O5S2/c1-30(2,3)22-9-11-24(12-10-22)33-16-18-34(19-17-33)41(38,39)32-27-14-13-25(21-26(27)29(36)37)40-20-15-28(35)31-23-7-5-4-6-8-23/h4-14,21,32H,15-20H2,1-3H3,(H,31,35)(H,36,37)

IUPAC InChI key

STJXGZZMVAELRV-UHFFFAOYSA-N
Q01

wwPDB Information

Atom count

77 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-08-30

Last modified at

2020-02-28

Status

Released

Obsoleted

Not Assigned