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BioLiP

PDB CCD ID: 1WZ
Number of entries in BioLiP: 10
Chemical formula: C19 H21 N O3
InChI: InChI=1S/C19H21NO3/c1-12-7-14(8-13(2)18(12)21)5-6-15-9-16(19(22)23)11-17(10-15)20(3)4/h5-11,21H,1-4H3,(H,22,23)/b6-5+
InChIKey: BYKHVGHURSEPRX-AATRIKPKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(cc(c1O)C)C=Cc2cc(cc(c2)N(C)C)C(=O)O
CACTVS 3.385CN(C)c1cc(C=Cc2cc(C)c(O)c(C)c2)cc(c1)C(O)=O
OpenEye OEToolkits 1.7.6Cc1cc(cc(c1O)C)/C=C/c2cc(cc(c2)N(C)C)C(=O)O
CACTVS 3.385CN(C)c1cc(/C=C/c2cc(C)c(O)c(C)c2)cc(c1)C(O)=O
ACDLabs 12.01O=C(O)c1cc(cc(N(C)C)c1)\C=C\c2cc(c(O)c(c2)C)C
Name:3-(dimethylamino)-5-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoic acid;
(E)-3-(dimethylamino)-5-(4-hydroxy-3,5-dimethylstyryl)benzoic acid
ZINC: ZINC000095921081
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).
  • 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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