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BioLiP

PDB CCD ID: 2GG
Number of entries in BioLiP: 1
Chemical formula: C19 H17 Cl N2 O5
InChI: InChI=1S/C19H17ClN2O5/c1-3-21-19(25)17-16(10-4-6-11(26-2)7-5-10)18(27-22-17)12-8-13(20)15(24)9-14(12)23/h4-9,23-24H,3H2,1-2H3,(H,21,25)
InChIKey: JXPCDMPJCKNLBY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCNC(=O)c1c(c(on1)c2cc(c(cc2O)O)Cl)c3ccc(cc3)OC
CACTVS 3.341CCNC(=O)c1noc(c2cc(Cl)c(O)cc2O)c1c3ccc(OC)cc3
ACDLabs 10.04O=C(c2noc(c2c1ccc(OC)cc1)c3cc(Cl)c(O)cc3O)NCC
Name:5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)ISOXAZOLE-3-CARBOXAMIDE
ChEMBL: CHEMBL252124
DrugBank: DB06964
ZINC: ZINC000014974852
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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