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BioLiP

PDB CCD ID: RDA
Number of entries in BioLiP: 3
Chemical formula: C18 H18 Cl N O8
InChI: InChI=1S/C18H18ClNO8/c1-27-14-7-10(21)9(5-11(14)22)20-15(25)4-3-8-16(18(26)28-2)12(23)6-13(24)17(8)19/h5-7,21-24H,3-4H2,1-2H3,(H,20,25)
InChIKey: GUVWEHNRWHNDRF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)Nc2cc(O)c(OC)cc2O
OpenEye OEToolkits 1.5.0COc1cc(c(cc1O)NC(=O)CCc2c(c(cc(c2Cl)O)O)C(=O)OC)O
ACDLabs 10.04Clc1c(c(c(O)cc1O)C(=O)OC)CCC(=O)Nc2cc(O)c(OC)cc2O
Name:METHYL 3-CHLORO-2-{3-[(2,5-DIHYDROXY-4-METHOXYPHENYL)AMINO]-3-OXOPROPYL}-4,6-DIHYDROXYBENZOATE
DrugBank: DB08464
ZINC: ZINC000024798681
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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