Chemical Components in the PDB

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M4P : Summary

Code

M4P

One-letter code

X

Molecule name

[4-({5-amino-3-[(4-cyanophenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenoxy]acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 [4-({5-amino-3-[(4-cyanophenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenoxy]acetic acid
OpenEye OEToolkits 2.0.7 2-[4-[[5-azanyl-3-[(4-cyanophenyl)amino]-1,2,4-triazol-1-yl]carbonylamino]phenoxy]ethanoic acid

Formula

C18 H15 N7 O4

Formal charge

0

Molecular weight

393.356 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC(COc1ccc(cc1)NC(n3c(nc(Nc2ccc(C#N)cc2)n3)N)=O)=O
SMILES CACTVS 3.385 Nc1nc(Nc2ccc(cc2)C#N)nn1C(=O)Nc3ccc(OCC(O)=O)cc3
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C#N)Nc2nc(n(n2)C(=O)Nc3ccc(cc3)OCC(=O)O)N
Canonical SMILES CACTVS 3.385 Nc1nc(Nc2ccc(cc2)C#N)nn1C(=O)Nc3ccc(OCC(O)=O)cc3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C#N)Nc2nc(n(n2)C(=O)Nc3ccc(cc3)OCC(=O)O)N

IUPAC InChI

InChI=1S/C18H15N7O4/c19-9-11-1-3-12(4-2-11)21-17-23-16(20)25(24-17)18(28)22-13-5-7-14(8-6-13)29-10-15(26)27/h1-8H,10H2,(H,22,28)(H,26,27)(H3,20,21,23,24)

IUPAC InChI key

TWAPQXNNCFSTFQ-UHFFFAOYSA-N
M4P

wwPDB Information

Atom count

44 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-03-22

Last modified at

2020-03-20

Status

Released

Obsoleted

Not Assigned