Chemical Components in the PDB

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92C : Summary

Code

92C

One-letter code

X

Molecule name

(3Z)-5-chloro-3-[(1-methyl-1H-pyrazol-4-yl)methylidene]-1,3-dihydro-2H-indol-2-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (3Z)-5-chloro-3-[(1-methyl-1H-pyrazol-4-yl)methylidene]-1,3-dihydro-2H-indol-2-one
OpenEye OEToolkits 2.0.6 (3~{Z})-5-chloranyl-3-[(1-methylpyrazol-4-yl)methylidene]-1~{H}-indol-2-one

Formula

C13 H10 Cl N3 O

Formal charge

0

Molecular weight

259.691 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c32\C(=C\c1cnn(C)c1)C(Nc2ccc(c3)Cl)=O
SMILES CACTVS 3.385 Cn1cc(cn1)C=C2C(=O)Nc3ccc(Cl)cc23
SMILES OpenEye OEToolkits 2.0.6 Cn1cc(cn1)C=C2c3cc(ccc3NC2=O)Cl
Canonical SMILES CACTVS 3.385 Cn1cc(cn1)/C=C/2C(=O)Nc3ccc(Cl)cc/23
Canonical SMILES OpenEye OEToolkits 2.0.6 Cn1cc(cn1)/C=C\2/c3cc(ccc3NC2=O)Cl

IUPAC InChI

InChI=1S/C13H10ClN3O/c1-17-7-8(6-15-17)4-11-10-5-9(14)2-3-12(10)16-13(11)18/h2-7H,1H3,(H,16,18)/b11-4-

IUPAC InChI key

XTIZRVLWRIWWNV-WCIBSUBMSA-N
92C

wwPDB Information

Atom count

28 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-11-30

Last modified at

2018-11-30

Status

Released

Obsoleted

Not Assigned