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

OJ1

Summary

Name:	1-{4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-phenylphthalazin-1-yl]piperazin-1-yl}propan-1-one
Formula:	C27 H24 Cl F N4 O2
Formal charge:	0
Formula weight:	490.956 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-{4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-phenylphthalazin-1-yl]piperazin-1-yl}propan-1-one
OpenEye OEToolkits	2.0.7	1-[4-[7-chloranyl-6-(2-fluoranyl-6-oxidanyl-phenyl)-4-phenyl-phthalazin-1-yl]piperazin-1-yl]propan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCC(N1CCN(CC1)c2c5c(c(nn2)c3ccccc3)cc(c4c(cccc4F)O)c(Cl)c5)=O
InChI	InChI	1.03	InChI=1S/C27H24ClFN4O2/c1-2-24(35)32-11-13-33(14-12-32)27-19-16-21(28)20(25-22(29)9-6-10-23(25)34)15-18(19)26(30-31-27)17-7-4-3-5-8-17/h3-10,15-16,34H,2,11-14H2,1H3
InChIKey	InChI	1.03	FAGFXCBADWXKSH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N1CCN(CC1)c2nnc(c3ccccc3)c4cc(c(Cl)cc24)c5c(O)cccc5F
SMILES	CACTVS	3.385	CCC(=O)N1CCN(CC1)c2nnc(c3ccccc3)c4cc(c(Cl)cc24)c5c(O)cccc5F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC(=O)N1CCN(CC1)c2c3cc(c(cc3c(nn2)c4ccccc4)c5c(cccc5F)O)Cl
SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)N1CCN(CC1)c2c3cc(c(cc3c(nn2)c4ccccc4)c5c(cccc5F)O)Cl

222624

数据于2024-07-17公开中

PDB statistics

PDBj update info

Contact PDBj

numon