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BioLiP

PDB CCD ID: FMJ
Number of entries in BioLiP: 1
Chemical formula: C14 H12 N4 O
InChI: InChI=1S/C14H12N4O/c1-9-12(11-7-8-16-14(15)17-11)13(18-19-9)10-5-3-2-4-6-10/h2-8H,1H3,(H2,15,16,17)
InChIKey: XWMBSXFOZPVNQH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(c(no1)c2ccccc2)c3ccnc(n3)N
ACDLabs 10.04n1oc(c(c1c2ccccc2)c3nc(ncc3)N)C
CACTVS 3.341Cc1onc(c2ccccc2)c1c3ccnc(N)n3
Name:4-(5-methyl-3-phenylisoxazol-4-yl)pyrimidin-2-amine
ChEMBL: CHEMBL1232783
ZINC: ZINC000000124065
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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