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Summary Geometry Related PDB entries

A1CC6

Summary

Name:	2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(6-phenylpyridazin-3-yl)acetamide
Formula:	C19 H17 N7 O3
Formal charge:	0
Formula weight:	391.383 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(6-phenylpyridazin-3-yl)acetamide
OpenEye OEToolkits	3.1.0.0	2-[1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]-~{N}-(6-phenylpyridazin-3-yl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C1c2n(cnc2N(C)C(=O)N1C)CC(=O)Nc1ccc(nn1)c1ccccc1
InChI	InChI	1.06	InChI=1S/C19H17N7O3/c1-24-17-16(18(28)25(2)19(24)29)26(11-20-17)10-15(27)21-14-9-8-13(22-23-14)12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,21,23,27)
InChIKey	InChI	1.06	QTRXIFVSTWXRJJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C(=O)N(C)c2ncn(CC(=O)Nc3ccc(nn3)c4ccccc4)c2C1=O
SMILES	CACTVS	3.385	CN1C(=O)N(C)c2ncn(CC(=O)Nc3ccc(nn3)c4ccccc4)c2C1=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CN1c2c(n(cn2)CC(=O)Nc3ccc(nn3)c4ccccc4)C(=O)N(C1=O)C
SMILES	OpenEye OEToolkits	3.1.0.0	CN1c2c(n(cn2)CC(=O)Nc3ccc(nn3)c4ccccc4)C(=O)N(C1=O)C

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PDB entries from 2026-01-21

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