BioLiP

PDB

BioLiP

PDB CCD ID:

A1B2E

Number of entries in BioLiP:

Chemical formula:

C14 H15 N3 O3

InChI:

InChI=1S/C14H15N3O3/c15-14(19)9-5-6-13(18)17(7-9)8-11-10-3-1-2-4-12(10)20-16-11/h1-4,9H,5-8H2,(H2,15,19)/t9-/m0/s1

InChIKey:

HVDPIVYFHACNKQ-VIFPVBQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1ccc2c(c1)c(no2)CN3CC(CCC3=O)C(=O)N
OpenEye OEToolkits 3.1.0.0	c1ccc2c(c1)c(no2)CN3C[C@H](CCC3=O)C(=O)N
ACDLabs 14.52	NC(=O)C1CCC(=O)N(C1)Cc1noc2ccccc21
CACTVS 3.385	NC(=O)[C@H]1CCC(=O)N(C1)Cc2noc3ccccc23
CACTVS 3.385	NC(=O)[CH]1CCC(=O)N(C1)Cc2noc3ccccc23

Name:

(3S)-1-[(1,2-benzoxazol-3-yl)methyl]-6-oxopiperidine-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).