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

IR1

Summary

Name:	5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-3H-pyrazolo[3,4-c]pyridazin-3-one
Formula:	C18 H10 N6 O
Formal charge:	0
Formula weight:	326.312 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-3H-pyrazolo[3,4-c]pyridazin-3-one
OpenEye OEToolkits	1.7.6	5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrazolo[3,4-c]pyridazin-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C4N=Nc5nnc(c1c3ccccn3nc1c2ccccc2)cc45
InChI	InChI	1.03	InChI=1S/C18H10N6O/c25-18-12-10-13(19-20-17(12)21-22-18)15-14-8-4-5-9-24(14)23-16(15)11-6-2-1-3-7-11/h1-10H
InChIKey	InChI	1.03	RURYGRIJIZXNQD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	O=C1N=Nc2nnc(cc12)c3c4ccccn4nc3c5ccccc5
SMILES	CACTVS	3.370	O=C1N=Nc2nnc(cc12)c3c4ccccn4nc3c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc(cc1)c2c(c3ccccn3n2)c4cc5c(nn4)N=NC5=O
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)c2c(c3ccccn3n2)c4cc5c(nn4)N=NC5=O

222624

数据于2024-07-17公开中

PDB statistics

PDBj update info

Contact PDBj

numon