English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

M4P

Summary

Name:	[4-({5-amino-3-[(4-cyanophenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenoxy]acetic acid
Formula:	C18 H15 N7 O4
Formal charge:	0
Formula weight:	393.356 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC(COc1ccc(cc1)NC(n3c(nc(Nc2ccc(C#N)cc2)n3)N)=O)=O
InChI	InChI	1.03	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)
InChIKey	InChI	1.03	TWAPQXNNCFSTFQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1nc(Nc2ccc(cc2)C#N)nn1C(=O)Nc3ccc(OCC(O)=O)cc3
SMILES	CACTVS	3.385	Nc1nc(Nc2ccc(cc2)C#N)nn1C(=O)Nc3ccc(OCC(O)=O)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1C#N)Nc2nc(n(n2)C(=O)Nc3ccc(cc3)OCC(=O)O)N
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C#N)Nc2nc(n(n2)C(=O)Nc3ccc(cc3)OCC(=O)O)N

218853

數據於2024-04-24公開中

PDB statistics

PDBj update info

Contact PDBj

numon