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

YT7

Summary

Name:	Roluperidone
Synonyms:	2-({1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl}methyl)-2,3-dihydro-1H-isoindol-1-one MIN-101
Formula:	C22 H23 F N2 O2
Formal charge:	0
Formula weight:	366.429 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-({1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl}methyl)-2,3-dihydro-1H-isoindol-1-one
OpenEye OEToolkits	2.0.7	2-[[1-[2-(4-fluorophenyl)-2-oxidanylidene-ethyl]piperidin-4-yl]methyl]-3~{H}-isoindol-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(CN1CCC(CC1)CN1Cc2ccccc2C1=O)c1ccc(F)cc1
InChI	InChI	1.03	InChI=1S/C22H23FN2O2/c23-19-7-5-17(6-8-19)21(26)15-24-11-9-16(10-12-24)13-25-14-18-3-1-2-4-20(18)22(25)27/h1-8,16H,9-15H2
InChIKey	InChI	1.03	RNRYULFRLCBRQS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc(cc1)C(=O)CN2CCC(CC2)CN3Cc4ccccc4C3=O
SMILES	CACTVS	3.385	Fc1ccc(cc1)C(=O)CN2CCC(CC2)CN3Cc4ccccc4C3=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)CN(C2=O)CC3CCN(CC3)CC(=O)c4ccc(cc4)F
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)CN(C2=O)CC3CCN(CC3)CC(=O)c4ccc(cc4)F

248942

PDB entries from 2026-02-11

PDB statistics

PDBj update info

Contact PDBj

numon