Chemical Components in the PDB

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XV0 : Summary

Code

XV0

One-letter code

X

Molecule name

2-(4-cyanoanilino)-N-(4-phenylpyridin-3-yl)pyrimidine-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(4-cyanoanilino)-N-(4-phenylpyridin-3-yl)pyrimidine-4-carboxamide
OpenEye OEToolkits 2.0.7 2-[(4-cyanophenyl)amino]-~{N}-(4-phenylpyridin-3-yl)pyrimidine-4-carboxamide

Formula

C23 H16 N6 O

Formal charge

0

Molecular weight

392.413 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#Cc1ccc(cc1)Nc1nc(ccn1)C(=O)Nc1cnccc1c1ccccc1
SMILES CACTVS 3.385 O=C(Nc1cnccc1c2ccccc2)c3ccnc(Nc4ccc(cc4)C#N)n3
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)c2ccncc2NC(=O)c3ccnc(n3)Nc4ccc(cc4)C#N
Canonical SMILES CACTVS 3.385 O=C(Nc1cnccc1c2ccccc2)c3ccnc(Nc4ccc(cc4)C#N)n3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)c2ccncc2NC(=O)c3ccnc(n3)Nc4ccc(cc4)C#N

IUPAC InChI

InChI=1S/C23H16N6O/c24-14-16-6-8-18(9-7-16)27-23-26-13-11-20(29-23)22(30)28-21-15-25-12-10-19(21)17-4-2-1-3-5-17/h1-13,15H,(H,28,30)(H,26,27,29)

IUPAC InChI key

KOZNFQBNKITETG-UHFFFAOYSA-N
XV0

wwPDB Information

Atom count

46 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-12-13

Last modified at

2023-06-02

Status

Released

Obsoleted

Not Assigned