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BioLiP

PDB CCD ID: Y13
Number of entries in BioLiP: 1
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:
SoftwareSMILES
ACDLabs 10.04O=C(NCCc1ccc(O)cc1)\C=C\c2cc(O)c(O)cc2
OpenEye OEToolkits 1.5.0c1cc(ccc1CCNC(=O)\C=C\c2ccc(c(c2)O)O)O
OpenEye OEToolkits 1.5.0c1cc(ccc1CCNC(=O)C=Cc2ccc(c(c2)O)O)O
CACTVS 3.341Oc1ccc(CCNC(=O)C=Cc2ccc(O)c(O)c2)cc1
CACTVS 3.341Oc1ccc(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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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