Chemical Components in the PDB

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5O3 : Summary

Code

5O3

One-letter code

X

Molecule name

4-[[3-[(2-azanyl-4-chloranyl-phenyl)carbamoylamino]phenyl]sulfonylamino]benzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 4-[[3-[(2-azanyl-4-chloranyl-phenyl)carbamoylamino]phenyl]sulfonylamino]benzoic acid

Formula

C20 H17 Cl N4 O5 S

Formal charge

0

Molecular weight

460.891 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1cc(Cl)ccc1NC(=O)Nc2cccc(c2)[S](=O)(=O)Nc3ccc(cc3)C(O)=O
SMILES OpenEye OEToolkits 2.0.4 c1cc(cc(c1)S(=O)(=O)Nc2ccc(cc2)C(=O)O)NC(=O)Nc3ccc(cc3N)Cl
Canonical SMILES CACTVS 3.385 Nc1cc(Cl)ccc1NC(=O)Nc2cccc(c2)[S](=O)(=O)Nc3ccc(cc3)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.4 c1cc(cc(c1)S(=O)(=O)Nc2ccc(cc2)C(=O)O)NC(=O)Nc3ccc(cc3N)Cl

IUPAC InChI

InChI=1S/C20H17ClN4O5S/c21-13-6-9-18(17(22)10-13)24-20(28)23-15-2-1-3-16(11-15)31(29,30)25-14-7-4-12(5-8-14)19(26)27/h1-11,25H,22H2,(H,26,27)(H2,23,24,28)

IUPAC InChI key

DIJKNPFEDYLJPV-UHFFFAOYSA-N
5O3

wwPDB Information

Atom count

48 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-10-29

Last modified at

2016-10-21

Status

Released

Obsoleted

Not Assigned