BioLiP

PDB

BioLiP

PDB CCD ID:

A1AUU

Number of entries in BioLiP:

Chemical formula:

C19 H22 F N3 O2

InChI:

InChI=1S/C19H22FN3O2/c20-14-1-2-17-15(10-14)16(11-22-17)12-4-7-23(8-5-12)19(25)13-3-6-21-18(24)9-13/h1-2,10-13,22H,3-9H2,(H,21,24)/t13-/m1/s1

InChIKey:

QDBIALQKWZMDJW-CYBMUJFWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1ccc2[nH]cc(C3CCN(CC3)C(=O)[CH]4CCNC(=O)C4)c2c1
OpenEye OEToolkits 2.0.7	c1cc2c(cc1F)c(c[nH]2)C3CCN(CC3)C(=O)C4CCNC(=O)C4
OpenEye OEToolkits 2.0.7	c1cc2c(cc1F)c(c[nH]2)C3CCN(CC3)C(=O)[C@@H]4CCNC(=O)C4
ACDLabs 12.01	O=C(C1CC(=O)NCC1)N1CCC(CC1)c1c[NH]c2ccc(F)cc12
CACTVS 3.385	Fc1ccc2[nH]cc(C3CCN(CC3)C(=O)[C@@H]4CCNC(=O)C4)c2c1

Name:

(4R)-4-[4-(5-fluoro-1H-indol-3-yl)piperidine-1-carbonyl]piperidin-2-one

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).