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

A1IIY

Summary

Name:	4-[7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-2,6-bis(oxidanylidene)purin-8-yl]piperazine-1-carboxamide
Formula:	C21 H21 Cl2 N9 O4
Formal charge:	0
Formula weight:	534.355 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	4-[7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-2,6-bis(oxidanylidene)purin-8-yl]piperazine-1-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H21Cl2N9O4/c1-28-16-15(18(33)29(2)21(28)35)32(20(25-16)31-7-5-30(6-8-31)19(24)34)10-14-26-27-17(36-14)11-3-4-12(22)13(23)9-11/h3-4,9H,5-8,10H2,1-2H3,(H2,24,34)
InChIKey	InChI	1.06	PWPMEZCTVWVTFP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C(=O)N(C)c2nc(N3CCN(CC3)C(N)=O)n(Cc4oc(nn4)c5ccc(Cl)c(Cl)c5)c2C1=O
SMILES	CACTVS	3.385	CN1C(=O)N(C)c2nc(N3CCN(CC3)C(N)=O)n(Cc4oc(nn4)c5ccc(Cl)c(Cl)c5)c2C1=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1c2c(n(c(n2)N3CCN(CC3)C(=O)N)Cc4nnc(o4)c5ccc(c(c5)Cl)Cl)C(=O)N(C1=O)C
SMILES	OpenEye OEToolkits	2.0.7	CN1c2c(n(c(n2)N3CCN(CC3)C(=O)N)Cc4nnc(o4)c5ccc(c(c5)Cl)Cl)C(=O)N(C1=O)C

251801

PDB entries from 2026-04-08

PDB statistics

PDBj update info

Contact PDBj

numon