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Summary Geometry Related PDB entries

1AZ

Summary

Name:	1-(3,4-dichlorobenzyl)-3,7-dimethyl-8-morpholin-4-yl-3,7-dihydro-1H-purine-2,6-dione
Formula:	C18 H19 Cl2 N5 O3
Formal charge:	0
Formula weight:	424.281 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	1-(3,4-dichlorobenzyl)-3,7-dimethyl-8-morpholin-4-yl-3,7-dihydro-1H-purine-2,6-dione
OpenEye OEToolkits	1.6.1	1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-morpholin-4-yl-purine-2,6-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1ccc(cc1Cl)CN4C(=O)c3c(nc(N2CCOCC2)n3C)N(C4=O)C
SMILES_CANONICAL	CACTVS	3.352	CN1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)c3n(C)c(nc13)N4CCOCC4
SMILES	CACTVS	3.352	CN1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)c3n(C)c(nc13)N4CCOCC4
SMILES_CANONICAL	OpenEye OEToolkits	1.6.1	Cn1c2c(nc1N3CCOCC3)N(C(=O)N(C2=O)Cc4ccc(c(c4)Cl)Cl)C
SMILES	OpenEye OEToolkits	1.6.1	Cn1c2c(nc1N3CCOCC3)N(C(=O)N(C2=O)Cc4ccc(c(c4)Cl)Cl)C
InChI	InChI	1.03	InChI=1S/C18H19Cl2N5O3/c1-22-14-15(21-17(22)24-5-7-28-8-6-24)23(2)18(27)25(16(14)26)10-11-3-4-12(19)13(20)9-11/h3-4,9H,5-8,10H2,1-2H3
InChIKey	InChI	1.03	BFRVAZYYGGLHQS-UHFFFAOYSA-N

250359

PDB entries from 2026-03-11

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