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BioLiP

PDB CCD ID: 2EQ
Number of entries in BioLiP: 2
Chemical formula: C23 H24 Cl N3 O5
InChI: InChI=1S/C23H24ClN3O5/c1-2-25-23(30)21-20(22(32-26-21)16-11-17(24)19(29)12-18(16)28)15-5-3-14(4-6-15)13-27-7-9-31-10-8-27/h3-6,11-12,28-29H,2,7-10,13H2,1H3,(H,25,30)
InChIKey: APGOABVITLQCKW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCNC(=O)c1noc(c2cc(Cl)c(O)cc2O)c1c3ccc(CN4CCOCC4)cc3
OpenEye OEToolkits 1.5.0CCNC(=O)c1c(c(on1)c2cc(c(cc2O)O)Cl)c3ccc(cc3)CN4CCOCC4
ACDLabs 10.04Clc1cc(c(O)cc1O)c2onc(C(=O)NCC)c2c3ccc(cc3)CN4CCOCC4
Name:5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide
ChEMBL: CHEMBL398346
DrugBank: DB06961
ZINC: ZINC000014974863
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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