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

E2J

Summary

Name:	6-(2-{4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl}ethyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
Synonyms:	Ritanserin
Formula:	C27 H25 F2 N3 O S
Formal charge:	0
Formula weight:	477.569 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-(2-{4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl}ethyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
OpenEye OEToolkits	2.0.6	6-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C5=4N(C(C(CCN1CCC(\CC1)=C(/c2ccc(cc2)F)c3ccc(F)cc3)=C(N=4)C)=O)C=CS5
InChI	InChI	1.03	InChI=1S/C27H25F2N3OS/c1-18-24(26(33)32-16-17-34-27(32)30-18)12-15-31-13-10-21(11-14-31)25(19-2-6-22(28)7-3-19)20-4-8-23(29)9-5-20/h2-9,16-17H,10-15H2,1H3
InChIKey	InChI	1.03	JUQLTPCYUFPYKE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1=C(CCN2CCC(CC2)=C(c3ccc(F)cc3)c4ccc(F)cc4)C(=O)N5C=CSC5=N1
SMILES	CACTVS	3.385	CC1=C(CCN2CCC(CC2)=C(c3ccc(F)cc3)c4ccc(F)cc4)C(=O)N5C=CSC5=N1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC1=C(C(=O)N2C=CSC2=N1)CCN3CCC(=C(c4ccc(cc4)F)c5ccc(cc5)F)CC3
SMILES	OpenEye OEToolkits	2.0.6	CC1=C(C(=O)N2C=CSC2=N1)CCN3CCC(=C(c4ccc(cc4)F)c5ccc(cc5)F)CC3

218853

PDB entries from 2024-04-24

PDB statistics

PDBj update info

Contact PDBj

numon