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

09J

Summary

Name:	3-[3-(2-chloro-6-fluorophenyl)-5-ethyl-6-oxo-5,6-dihydro[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-4-methylbenzamide
Formula:	C24 H21 Cl F N5 O2
Formal charge:	0
Formula weight:	465.907 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-[3-(2-chloro-6-fluorophenyl)-5-ethyl-6-oxo-5,6-dihydro[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-4-methylbenzamide
OpenEye OEToolkits	1.7.2	3-[3-(2-chloranyl-6-fluoranyl-phenyl)-5-ethyl-6-oxidanylidene-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-4-methyl-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC1CC1)c5cc(C3=Cc2nnc(n2N(C3=O)CC)c4c(F)cccc4Cl)c(cc5)C
InChI	InChI	1.03	InChI=1S/C24H21ClFN5O2/c1-3-30-24(33)17(16-11-14(8-7-13(16)2)23(32)27-15-9-10-15)12-20-28-29-22(31(20)30)21-18(25)5-4-6-19(21)26/h4-8,11-12,15H,3,9-10H2,1-2H3,(H,27,32)
InChIKey	InChI	1.03	JCOILWGRHHMFON-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CCN1n2c(C=C(C1=O)c3cc(ccc3C)C(=O)NC4CC4)nnc2c5c(F)cccc5Cl
SMILES	CACTVS	3.370	CCN1n2c(C=C(C1=O)c3cc(ccc3C)C(=O)NC4CC4)nnc2c5c(F)cccc5Cl
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	CCN1C(=O)C(=Cc2n1c(nn2)c3c(cccc3Cl)F)c4cc(ccc4C)C(=O)NC5CC5
SMILES	OpenEye OEToolkits	1.7.2	CCN1C(=O)C(=Cc2n1c(nn2)c3c(cccc3Cl)F)c4cc(ccc4C)C(=O)NC5CC5

218853

PDB entries from 2024-04-24

PDB statistics

PDBj update info

Contact PDBj

numon