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

BKS

Summary

Name:	5-(4-chlorophenyl)-7-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
Formula:	C18 H12 Cl N3 O
Formal charge:	0
Formula weight:	321.76 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-(4-chlorophenyl)-7-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
OpenEye OEToolkits	1.7.6	5-(4-chlorophenyl)-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc4ccc(c1cn(c2N=CNC(=O)c12)c3ccccc3)cc4
InChI	InChI	1.03	InChI=1S/C18H12ClN3O/c19-13-8-6-12(7-9-13)15-10-22(14-4-2-1-3-5-14)17-16(15)18(23)21-11-20-17/h1-11H,(H,20,21,23)
InChIKey	InChI	1.03	VUHYRUNDSUZARS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc(cc1)c2cn(c3ccccc3)c4N=CNC(=O)c24
SMILES	CACTVS	3.385	Clc1ccc(cc1)c2cn(c3ccccc3)c4N=CNC(=O)c24
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc(cc1)n2cc(c3c2N=CNC3=O)c4ccc(cc4)Cl
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)n2cc(c3c2N=CNC3=O)c4ccc(cc4)Cl

218853

PDB entries from 2024-04-24

PDB statistics

PDBj update info

Contact PDBj

numon