Chemical Components in the PDB

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20O : Summary

Code

20O

One-letter code

X

Molecule name

(1S,2S)-N-[4-(phenylsulfonyl)phenyl]-2-(pyridin-3-yl)cyclopropanecarboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S,2S)-N-[4-(phenylsulfonyl)phenyl]-2-(pyridin-3-yl)cyclopropanecarboxamide
OpenEye OEToolkits 1.7.6 (1S,2S)-N-[4-(phenylsulfonyl)phenyl]-2-pyridin-3-yl-cyclopropane-1-carboxamide

Formula

C21 H18 N2 O3 S

Formal charge

0

Molecular weight

378.444 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c1ccccc1)c2ccc(cc2)NC(=O)C4CC4c3cccnc3
SMILES CACTVS 3.385 O=C(Nc1ccc(cc1)[S](=O)(=O)c2ccccc2)[CH]3C[CH]3c4cccnc4
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)S(=O)(=O)c2ccc(cc2)NC(=O)C3CC3c4cccnc4
Canonical SMILES CACTVS 3.385 O=C(Nc1ccc(cc1)[S](=O)(=O)c2ccccc2)[C@H]3C[C@@H]3c4cccnc4
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)S(=O)(=O)c2ccc(cc2)NC(=O)[C@H]3C[C@@H]3c4cccnc4

IUPAC InChI

InChI=1S/C21H18N2O3S/c24-21(20-13-19(20)15-5-4-12-22-14-15)23-16-8-10-18(11-9-16)27(25,26)17-6-2-1-3-7-17/h1-12,14,19-20H,13H2,(H,23,24)/t19-,20+/m1/s1

IUPAC InChI key

YERMBKYNILMCNC-UXHICEINSA-N
20O

wwPDB Information

Atom count

45 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-08-13

Last modified at

2013-09-20

Status

Released

Obsoleted

Not Assigned