BioLiP

PDB

BioLiP

PDB CCD ID:

NW2

Number of entries in BioLiP:

Chemical formula:

C27 H29 N O5

InChI:

InChI=1S/C27H29NO5/c1-16(2)19-11-17(9-10-32-26-21(27(29)30)5-4-6-25(26)31-3)12-20(13-19)18-7-8-24-22(14-18)23(28)15-33-24/h4-8,11-14,16,23H,9-10,15,28H2,1-3H3,(H,29,30)/t23-/m1/s1

InChIKey:

KXSZMPGKDDBJRE-HSZRJFAPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)c1cc(cc(c1)c2ccc3c(c2)C(CO3)N)CCOc4c(cccc4OC)C(=O)O
CACTVS 3.385	COc1cccc(C(O)=O)c1OCCc2cc(cc(c2)c3ccc4OC[C@@H](N)c4c3)C(C)C
OpenEye OEToolkits 2.0.7	CC(C)c1cc(cc(c1)c2ccc3c(c2)[C@@H](CO3)N)CCOc4c(cccc4OC)C(=O)O
CACTVS 3.385	COc1cccc(C(O)=O)c1OCCc2cc(cc(c2)c3ccc4OC[CH](N)c4c3)C(C)C

Name:

2-[2-[3-[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-5-yl]-5-propan-2-yl-phenyl]ethoxy]-3-methoxy-benzoic acid

ChEMBL:

CHEMBL4646141

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).