BioLiP

PDB

BioLiP

PDB CCD ID:

A1BUT

Number of entries in BioLiP:

Chemical formula:

C15 H19 N O4

InChI:

InChI=1S/C15H19NO4/c1-20-15(19)13-4-2-3-9-16(13)14(18)12-7-5-11(10-17)6-8-12/h5-8,13,17H,2-4,9-10H2,1H3/t13-/m1/s1

InChIKey:

ORTMTMCIWFVMDT-CYBMUJFWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)[C@H]1CCCCN1C(=O)c2ccc(CO)cc2
ACDLabs 14.52	O=C(c1ccc(CO)cc1)N1CCCCC1C(=O)OC
OpenEye OEToolkits 3.1.0.0	COC(=O)C1CCCCN1C(=O)c2ccc(cc2)CO
OpenEye OEToolkits 3.1.0.0	COC(=O)[C@H]1CCCCN1C(=O)c2ccc(cc2)CO
CACTVS 3.385	COC(=O)[CH]1CCCCN1C(=O)c2ccc(CO)cc2

Name:

methyl (2R)-1-[4-(hydroxymethyl)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).