BioLiP

PDB

BioLiP

PDB CCD ID:

NW5

Number of entries in BioLiP:

Chemical formula:

C27 H26 N2 O4

InChI:

InChI=1S/C27H26N2O4/c1-27(2,16-28)21-10-17(14-32-24-6-4-3-5-19(24)13-26(30)31)9-20(11-21)18-7-8-25-22(12-18)23(29)15-33-25/h3-12,23H,13-15,29H2,1-2H3,(H,30,31)/t23-/m1/s1

InChIKey:

SRKDCGUSWAONMJ-HSZRJFAPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(C#N)c1cc(cc(c1)c2ccc3c(c2)C(CO3)N)COc4ccccc4CC(=O)O
CACTVS 3.385	CC(C)(C#N)c1cc(COc2ccccc2CC(O)=O)cc(c1)c3ccc4OC[CH](N)c4c3
OpenEye OEToolkits 2.0.7	CC(C)(C#N)c1cc(cc(c1)c2ccc3c(c2)[C@@H](CO3)N)COc4ccccc4CC(=O)O
CACTVS 3.385	CC(C)(C#N)c1cc(COc2ccccc2CC(O)=O)cc(c1)c3ccc4OC[C@@H](N)c4c3

Name:

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

ChEMBL:

CHEMBL4636415

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).