BioLiP

PDB

BioLiP

PDB CCD ID:

A1BXQ

Number of entries in BioLiP:

Chemical formula:

C23 H25 N3 O2

InChI:

InChI=1S/C23H25N3O2/c1-15-11-18(14-27)20-8-4-6-17(22(20)25-15)12-16-5-2-3-7-21(16)23(28)26-10-9-19(24)13-26/h2-8,11,19,27H,9-10,12-14,24H2,1H3/t19-/m1/s1

InChIKey:

YLEIQVSNUNQEJJ-LJQANCHMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cc1cc(c2cccc(c2n1)Cc3ccccc3C(=O)N4CCC(C4)N)CO
OpenEye OEToolkits 3.1.0.0	Cc1cc(c2cccc(c2n1)Cc3ccccc3C(=O)N4CC[C@H](C4)N)CO
CACTVS 3.385	Cc1cc(CO)c2cccc(Cc3ccccc3C(=O)N4CC[C@@H](N)C4)c2n1
ACDLabs 14.52	NC1CCN(C1)C(=O)c1ccccc1Cc1cccc2c1nc(C)cc2CO
CACTVS 3.385	Cc1cc(CO)c2cccc(Cc3ccccc3C(=O)N4CC[CH](N)C4)c2n1

Name:

[(3R)-3-aminopyrrolidin-1-yl](2-{[4-(hydroxymethyl)-2-methylquinolin-8-yl]methyl}phenyl)methanone

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).