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BioLiP

PDB CCD ID: D27
Number of entries in BioLiP: 1
Chemical formula: C18 H17 N O5
InChI: InChI=1S/C18H17NO5/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(20)19-14-6-4-3-5-13(14)18(21)22/h3-11H,1-2H3,(H,19,20)(H,21,22)/b10-8+
InChIKey: NZHGWWWHIYHZNX-CSKARUKUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1ccc(cc1OC)\C=C\C(=O)Nc2ccccc2C(=O)O
CACTVS 3.341COc1ccc(/C=C/C(=O)Nc2ccccc2C(O)=O)cc1OC
CACTVS 3.341COc1ccc(C=CC(=O)Nc2ccccc2C(O)=O)cc1OC
ACDLabs 10.04O=C(O)c1ccccc1NC(=O)\C=C\c2cc(OC)c(OC)cc2
OpenEye OEToolkits 1.5.0COc1ccc(cc1OC)C=CC(=O)Nc2ccccc2C(=O)O
Name:2-{[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino}benzoic acid
ChEMBL: CHEMBL415324
DrugBank: DB07615
ZINC: ZINC000000000797
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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