BioLiP

PDB

BioLiP

PDB CCD ID:

A1BXS

Number of entries in BioLiP:

Chemical formula:

C18 H23 N3 O2

InChI:

InChI=1S/C18H23N3O2/c1-12-7-15(11-22)16-4-2-3-14(18(16)20-12)8-17(23)21-6-5-13(9-19)10-21/h2-4,7,13,22H,5-6,8-11,19H2,1H3/t13-/m0/s1

InChIKey:

LTNTUVLYAZVEDA-ZDUSSCGKSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	NCC1CCN(C1)C(=O)Cc1cccc2c1nc(C)cc2CO
OpenEye OEToolkits 3.1.0.0	Cc1cc(c2cccc(c2n1)CC(=O)N3CC[C@H](C3)CN)CO
CACTVS 3.385	Cc1cc(CO)c2cccc(CC(=O)N3CC[CH](CN)C3)c2n1
CACTVS 3.385	Cc1cc(CO)c2cccc(CC(=O)N3CC[C@@H](CN)C3)c2n1
OpenEye OEToolkits 3.1.0.0	Cc1cc(c2cccc(c2n1)CC(=O)N3CCC(C3)CN)CO

Name:

1-[(3S)-3-(aminomethyl)pyrrolidin-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).