Chemical Components in the PDB

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M3A : Summary

Code

M3A

One-letter code

X

Molecule name

5-amino-3-[(4-cyanophenyl)amino]-N-phenyl-1H-1,2,4-triazole-1-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 5-amino-3-[(4-cyanophenyl)amino]-N-phenyl-1H-1,2,4-triazole-1-carboxamide
OpenEye OEToolkits 2.0.7 5-azanyl-3-[(4-cyanophenyl)amino]-~{N}-phenyl-1,2,4-triazole-1-carboxamide

Formula

C16 H13 N7 O

Formal charge

0

Molecular weight

319.321 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(ccc(C#N)cc1)Nc3nc(N)n(C(=O)Nc2ccccc2)n3
SMILES CACTVS 3.385 Nc1nc(Nc2ccc(cc2)C#N)nn1C(=O)Nc3ccccc3
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)NC(=O)n2c(nc(n2)Nc3ccc(cc3)C#N)N
Canonical SMILES CACTVS 3.385 Nc1nc(Nc2ccc(cc2)C#N)nn1C(=O)Nc3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)NC(=O)n2c(nc(n2)Nc3ccc(cc3)C#N)N

IUPAC InChI

InChI=1S/C16H13N7O/c17-10-11-6-8-13(9-7-11)19-15-21-14(18)23(22-15)16(24)20-12-4-2-1-3-5-12/h1-9H,(H,20,24)(H3,18,19,21,22)

IUPAC InChI key

CYMJSSGSRPDYFG-UHFFFAOYSA-N
M3A

wwPDB Information

Atom count

37 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-03-19

Last modified at

2020-03-20

Status

Released

Obsoleted

Not Assigned