BioLiP

PDB

BioLiP

PDB CCD ID:

A1BVH

Number of entries in BioLiP:

Chemical formula:

C16 H21 N O4

InChI:

InChI=1S/C16H21NO4/c1-11(18)12-6-8-13(9-7-12)15(19)17-10-4-3-5-14(17)16(20)21-2/h6-9,11,14,18H,3-5,10H2,1-2H3/t11-,14+/m0/s1

InChIKey:

NTCPJUMLESOASK-SMDDNHRTSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)[C@H]1CCCCN1C(=O)c2ccc(cc2)[C@H](C)O
OpenEye OEToolkits 3.1.0.0	C[C@@H](c1ccc(cc1)C(=O)N2CCCC[C@@H]2C(=O)OC)O
CACTVS 3.385	COC(=O)[CH]1CCCCN1C(=O)c2ccc(cc2)[CH](C)O
ACDLabs 14.52	O=C(c1ccc(cc1)C(C)O)N1CCCCC1C(=O)OC
OpenEye OEToolkits 3.1.0.0	CC(c1ccc(cc1)C(=O)N2CCCCC2C(=O)OC)O

Name:

methyl (2R)-1-{4-[(1S)-1-hydroxyethyl]benzoyl}piperidine-2-carboxylate

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).