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

S9Q

Summary

Name:	5-chloranyl-4-[3-oxidanylidene-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1~{H}-pyridazin-6-one
Formula:	C16 H14 Cl F3 N4 O2
Formal charge:	0
Formula weight:	386.756 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	5-chloranyl-4-[3-oxidanylidene-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1~{H}-pyridazin-6-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C16H14ClF3N4O2/c17-14-12(7-21-22-15(14)26)23-5-6-24(13(25)9-23)8-10-3-1-2-4-11(10)16(18,19)20/h1-4,7H,5-6,8-9H2,(H,22,26)
InChIKey	InChI	1.03	MITRKIWBJVJRAM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)c1ccccc1CN2CCN(CC2=O)C3=C(Cl)C(=O)NN=C3
SMILES	CACTVS	3.385	FC(F)(F)c1ccccc1CN2CCN(CC2=O)C3=C(Cl)C(=O)NN=C3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)CN2CCN(CC2=O)C3=C(C(=O)NN=C3)Cl)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)CN2CCN(CC2=O)C3=C(C(=O)NN=C3)Cl)C(F)(F)F

221051

PDB entries from 2024-06-12

PDB statistics

PDBj update info

Contact PDBj

numon