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BioLiP

PDB CCD ID: VX1
Number of entries in BioLiP: 1
Chemical formula: C17 H11 Cl N4 O
InChI: InChI=1S/C17H11ClN4O/c18-12-4-1-10(2-5-12)16-13-9-11(3-6-15(13)22-23-16)14-7-8-20-17(19)21-14/h1-9H,(H2,19,20,21)
InChIKey: AQVFETGXIRKVAQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Nc1nccc(n1)c2ccc3noc(c4ccc(Cl)cc4)c3c2
OpenEye OEToolkits 1.5.0c1cc(ccc1c2c3cc(ccc3no2)c4ccnc(n4)N)Cl
ACDLabs 10.04Clc4ccc(c1onc2ccc(cc12)c3nc(ncc3)N)cc4
Name:4-[3-(4-chlorophenyl)-2,1-benzisoxazol-5-yl]pyrimidin-2-amine
ChEMBL: CHEMBL409038
DrugBank: DB08707
ZINC: ZINC000002567089
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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