BioLiP

PDB

BioLiP

PDB CCD ID:

AUS

Number of entries in BioLiP:

Chemical formula:

C14 H18 N2 O2

InChI:

InChI=1S/C14H18N2O2/c17-13(10-8-14(10)6-3-7-14)15-12-9-4-1-2-5-11(9)18-16-12/h10H,1-8H2,(H,15,16,17)/t10-/m0/s1

InChIKey:

LRTIDDCMWUKSQP-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C1CCc2c(c(no2)NC(=O)C3CC34CCC4)C1
OpenEye OEToolkits 2.0.7	C1CCc2c(c(no2)NC(=O)[C@@H]3CC34CCC4)C1
CACTVS 3.385	O=C(Nc1noc2CCCCc12)[CH]3CC34CCC4
CACTVS 3.385	O=C(Nc1noc2CCCCc12)[C@@H]3CC34CCC4

Name:

(2~{R})-~{N}-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)spiro[2.3]hexane-2-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).