BioLiP

PDB

BioLiP

PDB CCD ID:

A1IXY

Number of entries in BioLiP:

Chemical formula:

C28 H29 N O6

InChI:

InChI=1S/C28H29NO6/c30-27(29-22-4-2-1-3-5-22)16-33-23-10-8-18-6-7-19(12-21(18)13-23)24(15-28(31)32)20-9-11-25-26(14-20)35-17-34-25/h6-14,22,24H,1-5,15-17H2,(H,29,30)(H,31,32)/t24-/m0/s1

InChIKey:

GVTIKVQUYBWQLK-DEOSSOPVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc2c1ccc(c2)OCC(=O)NC3CCCCC3)C(CC(=O)O)c4ccc5c(c4)OCO5
CACTVS 3.385	OC(=O)C[CH](c1ccc2OCOc2c1)c3ccc4ccc(OCC(=O)NC5CCCCC5)cc4c3
CACTVS 3.385	OC(=O)C[C@H](c1ccc2OCOc2c1)c3ccc4ccc(OCC(=O)NC5CCCCC5)cc4c3
OpenEye OEToolkits 2.0.7	c1cc(cc2c1ccc(c2)OCC(=O)NC3CCCCC3)[C@H](CC(=O)O)c4ccc5c(c4)OCO5

Name:

(3~{S})-3-(1,3-benzodioxol-5-yl)-3-[7-[2-(cyclohexylamino)-2-oxidanylidene-ethoxy]naphthalen-2-yl]propanoic 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).