BioLiP

PDB

BioLiP

PDB CCD ID:

4HV

Number of entries in BioLiP:

Chemical formula:

C23 H22 N2 O5

InChI:

InChI=1S/C23H22N2O5/c1-28-20-7-6-17(10-22(20)29-2)21-11-18(14-30-21)23(27)25-19(13-26)9-15-4-3-5-16(8-15)12-24/h3-8,10-11,14,19,26H,9,13H2,1-2H3,(H,25,27)/t19-/m1/s1

InChIKey:

WYLRQKDQMNFNCH-LJQANCHMSA-N

SMILES:

Software	SMILES
CACTVS 3.370	COc1ccc(cc1OC)c2occ(c2)C(=O)N[CH](CO)Cc3cccc(c3)C#N
ACDLabs 12.01	O=C(c1cc(oc1)c2cc(OC)c(OC)cc2)NC(Cc3cccc(C#N)c3)CO
OpenEye OEToolkits 1.7.6	COc1ccc(cc1OC)c2cc(co2)C(=O)NC(Cc3cccc(c3)C#N)CO
OpenEye OEToolkits 1.7.6	COc1ccc(cc1OC)c2cc(co2)C(=O)N[C@H](Cc3cccc(c3)C#N)CO
CACTVS 3.370	COc1ccc(cc1OC)c2occ(c2)C(=O)N[C@@H](CO)Cc3cccc(c3)C#N

Name:

N-[(2R)-1-(3-cyanophenyl)-3-hydroxypropan-2-yl]-5-(3,4-dimethoxyphenyl)furan-3-carboxamide

ZINC:

ZINC000095921331

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).