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BioLiP

PDB CCD ID: CXZ
Number of entries in BioLiP: 1
Chemical formula: C19 H20 Cl N3 O4
InChI: InChI=1S/C19H20ClN3O4/c20-15-10-13(16(24)11-17(15)25)19-14-9-12(1-2-18(14)27-22-19)21-3-4-23-5-7-26-8-6-23/h1-2,9-11,21,24-25H,3-8H2
InChIKey: JLIRVZVVCCIAKG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2c(cc1NCCN3CCOCC3)c(no2)c4cc(c(cc4O)O)Cl
CACTVS 3.341Oc1cc(O)c(cc1Cl)c2noc3ccc(NCCN4CCOCC4)cc23
ACDLabs 10.04Clc1cc(c(O)cc1O)c4noc3c4cc(NCCN2CCOCC2)cc3
Name:4-chloro-6-{5-[(2-morpholin-4-ylethyl)amino]-1,2-benzisoxazol-3-yl}benzene-1,3-diol
ChEMBL: CHEMBL404630
DrugBank: DB07601
ZINC: ZINC000014974449
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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