BioLiP

PDB

BioLiP

PDB CCD ID:

Y13

Number of entries in BioLiP:

Chemical formula:

C17 H17 N O4

InChI:

InChI=1S/C17H17NO4/c19-14-5-1-12(2-6-14)9-10-18-17(22)8-4-13-3-7-15(20)16(21)11-13/h1-8,11,19-21H,9-10H2,(H,18,22)/b8-4+

InChIKey:

VSHUQLRHTJOKTA-XBXARRHUSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(NCCc1ccc(O)cc1)\C=C\c2cc(O)c(O)cc2
OpenEye OEToolkits 1.5.0	c1cc(ccc1CCNC(=O)\C=C\c2ccc(c(c2)O)O)O
OpenEye OEToolkits 1.5.0	c1cc(ccc1CCNC(=O)C=Cc2ccc(c(c2)O)O)O
CACTVS 3.341	Oc1ccc(CCNC(=O)C=Cc2ccc(O)c(O)c2)cc1
CACTVS 3.341	Oc1ccc(CCNC(=O)\C=C\c2ccc(O)c(O)c2)cc1

Name:

(2E)-3-(3,4-DIHYDROXYPHENYL)-N-[2-(4-HYDROXYPHENYL)ETHYL]ACRYLAMIDE

ChEMBL:

CHEMBL206646

DrugBank:

DB08754

ZINC:

ZINC000013515185

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).