BioLiP

PDB

BioLiP

PDB CCD ID:

A1B10

Number of entries in BioLiP:

Chemical formula:

C16 H19 N3 O3

InChI:

InChI=1S/C16H19N3O3/c1-10(14-12-6-2-3-7-13(12)22-18-14)16(21)19-8-4-5-11(9-19)15(17)20/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H2,17,20)/t10-,11+/m1/s1

InChIKey:

YGQQTIGGJIFJGJ-MNOVXSKESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CC(c1c2ccccc2on1)C(=O)N3CCCC(C3)C(=O)N
CACTVS 3.385	C[CH](C(=O)N1CCC[CH](C1)C(N)=O)c2noc3ccccc23
OpenEye OEToolkits 3.1.0.0	C[C@H](c1c2ccccc2on1)C(=O)N3CCC[C@@H](C3)C(=O)N
CACTVS 3.385	C[C@@H](C(=O)N1CCC[C@@H](C1)C(N)=O)c2noc3ccccc23
ACDLabs 14.52	NC(=O)C1CCCN(C1)C(=O)C(C)c1noc2ccccc21

Name:

(3S)-1-[(2R)-2-(1,2-benzoxazol-3-yl)propanoyl]piperidine-3-carboxamide

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).