Chemical Components in the PDB

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0RD : Summary

Code

0RD

One-letter code

X

Molecule name

4-[({1-[(5-chloro-2-methoxyphenyl)sulfonyl]-4-methyl-2,3-dihydro-1H-indol-6-yl}carbonyl)amino]benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[({1-[(5-chloro-2-methoxyphenyl)sulfonyl]-4-methyl-2,3-dihydro-1H-indol-6-yl}carbonyl)amino]benzoic acid
OpenEye OEToolkits 1.7.6 4-[[1-(5-chloranyl-2-methoxy-phenyl)sulfonyl-4-methyl-2,3-dihydroindol-6-yl]carbonylamino]benzoic acid

Formula

C24 H21 Cl N2 O6 S

Formal charge

0

Molecular weight

500.951 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1ccc(cc1)NC(=O)c2cc(c3c(c2)N(CC3)S(=O)(=O)c4cc(Cl)ccc4OC)C
SMILES CACTVS 3.370 COc1ccc(Cl)cc1[S](=O)(=O)N2CCc3c(C)cc(cc23)C(=O)Nc4ccc(cc4)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 Cc1cc(cc2c1CCN2S(=O)(=O)c3cc(ccc3OC)Cl)C(=O)Nc4ccc(cc4)C(=O)O
Canonical SMILES CACTVS 3.370 COc1ccc(Cl)cc1[S](=O)(=O)N2CCc3c(C)cc(cc23)C(=O)Nc4ccc(cc4)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(cc2c1CCN2S(=O)(=O)c3cc(ccc3OC)Cl)C(=O)Nc4ccc(cc4)C(=O)O

IUPAC InChI

InChI=1S/C24H21ClN2O6S/c1-14-11-16(23(28)26-18-6-3-15(4-7-18)24(29)30)12-20-19(14)9-10-27(20)34(31,32)22-13-17(25)5-8-21(22)33-2/h3-8,11-13H,9-10H2,1-2H3,(H,26,28)(H,29,30)

IUPAC InChI key

AFPOJEVGADOZQT-UHFFFAOYSA-N
0RD

wwPDB Information

Atom count

55 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-05-01

Last modified at

2013-04-12

Status

Released

Obsoleted

Not Assigned