BioLiP

PDB

BioLiP

PDB CCD ID:

ZRZ

Number of entries in BioLiP:

Chemical formula:

C16 H19 N O4

InChI:

InChI=1S/C16H19NO4/c18-14(12-4-3-5-13(10-12)15(19)20)17-8-9-21-16(11-17)6-1-2-7-16/h3-5,10H,1-2,6-9,11H2,(H,19,20)

InChIKey:

WRSNGBAODXMMQK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1cccc(c1)C(=O)N2CCOC3(CCCC3)C2
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)C(=O)O)C(=O)N2CCOC3(C2)CCCC3
ACDLabs 12.01	O=C(O)c1cccc(c1)C(=O)N1CC2(CCCC2)OCC1

Name:

3-(6-oxa-9-azaspiro[4.5]decane-9-carbonyl)benzoic acid

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).