BioLiP

PDB

BioLiP

PDB CCD ID:

A1BXR

Number of entries in BioLiP:

Chemical formula:

C17 H21 N3 O2

InChI:

InChI=1S/C17H21N3O2/c1-11-7-13(10-21)15-4-2-3-12(17(15)19-11)8-16(22)20-6-5-14(18)9-20/h2-4,7,14,21H,5-6,8-10,18H2,1H3/t14-/m1/s1

InChIKey:

UTTANBJRNNPSJV-CQSZACIVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cc(CO)c2cccc(CC(=O)N3CC[CH](N)C3)c2n1
OpenEye OEToolkits 3.1.0.0	Cc1cc(c2cccc(c2n1)CC(=O)N3CCC(C3)N)CO
OpenEye OEToolkits 3.1.0.0	Cc1cc(c2cccc(c2n1)CC(=O)N3CC[C@H](C3)N)CO
ACDLabs 14.52	NC1CCN(C1)C(=O)Cc1cccc2c1nc(C)cc2CO
CACTVS 3.385	Cc1cc(CO)c2cccc(CC(=O)N3CC[C@@H](N)C3)c2n1

Name:

1-[(3R)-3-aminopyrrolidin-1-yl]-2-[4-(hydroxymethyl)-2-methylquinolin-8-yl]ethan-1-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).