BioLiP

PDB

BioLiP

PDB CCD ID:

A1BIT

Number of entries in BioLiP:

Chemical formula:

C9 H17 N O2

InChI:

InChI=1S/C9H17NO2/c1-6(2)7-4-3-5-10-8(7)9(11)12/h6-8,10H,3-5H2,1-2H3,(H,11,12)/t7-,8+/m0/s1

InChIKey:

XJAJQWLAFOERLR-JGVFFNPUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CC(C)[C@@H]1CCCN[C@H]1C(=O)O
CACTVS 3.385	CC(C)[C@@H]1CCCN[C@H]1C(O)=O
ACDLabs 14.52 OpenEye OEToolkits 3.1.0.0	CC(C)C1CCCNC1C(=O)O
CACTVS 3.385	CC(C)[CH]1CCCN[CH]1C(O)=O

Name:

(2R,3S)-3-(propan-2-yl)piperidine-2-carboxylic acid

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).