Chemical Components in the PDB

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CQC : Summary

Code

CQC

One-letter code

X

Molecule name

5-[(~{Z})-(1,3-dimethyl-5-oxidanylidene-pyrazol-4-ylidene)-oxidanyl-methyl]-2-(phenylmethyl)isoindole-1,3-dione

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5-[(~{Z})-(1,3-dimethyl-5-oxidanylidene-pyrazol-4-ylidene)-oxidanyl-methyl]-2-(phenylmethyl)isoindole-1,3-dione

Formula

C21 H17 N3 O4

Formal charge

0

Molecular weight

375.377 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1N=C(C)C(=C(O)c2ccc3C(=O)N(Cc4ccccc4)C(=O)c3c2)C1=O
SMILES OpenEye OEToolkits 2.0.7 CC1=NN(C(=O)C1=C(c2ccc3c(c2)C(=O)N(C3=O)Cc4ccccc4)O)C
Canonical SMILES CACTVS 3.385 CN1N=C(C)C(=C(O)/c2ccc3C(=O)N(Cc4ccccc4)C(=O)c3c2)\C1=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC\1=NN(C(=O)/C1=C(/c2ccc3c(c2)C(=O)N(C3=O)Cc4ccccc4)\O)C

IUPAC InChI

InChI=1S/C21H17N3O4/c1-12-17(21(28)23(2)22-12)18(25)14-8-9-15-16(10-14)20(27)24(19(15)26)11-13-6-4-3-5-7-13/h3-10,25H,11H2,1-2H3/b18-17-

IUPAC InChI key

ZWUMMDOCWXLHBD-ZCXUNETKSA-N
CQC

wwPDB Information

Atom count

45 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-05-10

Last modified at

2020-03-06

Status

Released

Obsoleted

Not Assigned