BioLiP

PDB

BioLiP

PDB CCD ID:

A1IX1

Number of entries in BioLiP:

Chemical formula:

C30 H33 N O6

InChI:

InChI=1S/C30H33NO6/c32-29(31-24-5-3-1-2-4-6-24)19-37-25-11-9-20-7-8-21(15-23(20)16-25)26(18-30(33)34)22-10-12-27-28(17-22)36-14-13-35-27/h7-12,15-17,24,26H,1-6,13-14,18-19H2,(H,31,32)(H,33,34)/t26-/m0/s1

InChIKey:

NADCPZSMBZDCAT-SANMLTNESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc2c1ccc(c2)OCC(=O)NC3CCCCCC3)[C@H](CC(=O)O)c4ccc5c(c4)OCCO5
OpenEye OEToolkits 2.0.7	c1cc(cc2c1ccc(c2)OCC(=O)NC3CCCCCC3)C(CC(=O)O)c4ccc5c(c4)OCCO5
CACTVS 3.385	OC(=O)C[C@H](c1ccc2OCCOc2c1)c3ccc4ccc(OCC(=O)NC5CCCCCC5)cc4c3
CACTVS 3.385	OC(=O)C[CH](c1ccc2OCCOc2c1)c3ccc4ccc(OCC(=O)NC5CCCCCC5)cc4c3

Name:

(3~{S})-3-[7-[2-(cycloheptylamino)-2-oxidanylidene-ethoxy]naphthalen-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-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).