Chemical Components in the PDB

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90G : Summary

Code

90G

One-letter code

X

Molecule name

N-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-2-sulfanylacetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-2-sulfanylacetamide
OpenEye OEToolkits 2.0.6 ~{N}-[3-(4-chlorophenyl)-1~{H}-pyrazol-5-yl]-2-sulfanyl-ethanamide

Formula

C11 H10 Cl N3 O S

Formal charge

0

Molecular weight

267.735 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(CS)Nc1cc(nn1)c2ccc(cc2)Cl
SMILES CACTVS 3.385 SCC(=O)Nc1[nH]nc(c1)c2ccc(Cl)cc2
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1c2cc([nH]n2)NC(=O)CS)Cl
Canonical SMILES CACTVS 3.385 SCC(=O)Nc1[nH]nc(c1)c2ccc(Cl)cc2
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1c2cc([nH]n2)NC(=O)CS)Cl

IUPAC InChI

InChI=1S/C11H10ClN3OS/c12-8-3-1-7(2-4-8)9-5-10(15-14-9)13-11(16)6-17/h1-5,17H,6H2,(H2,13,14,15,16)

IUPAC InChI key

JALQHWDJULITDF-UHFFFAOYSA-N
90G

wwPDB Information

Atom count

27 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-03-24

Last modified at

2017-07-21

Status

Released

Obsoleted

Not Assigned