Chemical Components in the PDB

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10K : Summary

Code

10K

One-letter code

X

Molecule name

N-(3-cyclopropyl-1H-pyrazol-5-yl)-2-[4-(thiophen-2-yl)phenyl]acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(3-cyclopropyl-1H-pyrazol-5-yl)-2-[4-(thiophen-2-yl)phenyl]acetamide
OpenEye OEToolkits 1.7.0 N-(3-cyclopropyl-1H-pyrazol-5-yl)-2-(4-thiophen-2-ylphenyl)ethanamide

Formula

C18 H17 N3 O S

Formal charge

0

Molecular weight

323.412 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1cc(nn1)C2CC2)Cc4ccc(c3sccc3)cc4
SMILES CACTVS 3.370 O=C(Cc1ccc(cc1)c2sccc2)Nc3[nH]nc(c3)C4CC4
SMILES OpenEye OEToolkits 1.7.0 c1cc(sc1)c2ccc(cc2)CC(=O)Nc3cc(n[nH]3)C4CC4
Canonical SMILES CACTVS 3.370 O=C(Cc1ccc(cc1)c2sccc2)Nc3[nH]nc(c3)C4CC4
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(sc1)c2ccc(cc2)CC(=O)Nc3cc(n[nH]3)C4CC4

IUPAC InChI

InChI=1S/C18H17N3OS/c22-18(19-17-11-15(20-21-17)13-7-8-13)10-12-3-5-14(6-4-12)16-2-1-9-23-16/h1-6,9,11,13H,7-8,10H2,(H2,19,20,21,22)

IUPAC InChI key

LQBKAYJFACGUCC-UHFFFAOYSA-N
10K

wwPDB Information

Atom count

40 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-04-05

Last modified at

2013-04-26

Status

Released

Obsoleted

Not Assigned