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BioLiP

PDB CCD ID: ST8
Number of entries in BioLiP: 2
Chemical formula: C18 H22 N6 O3
InChI: InChI=1S/C18H22N6O3/c19-15-14(24-26)17(27-10-11-4-2-1-3-5-11)23-18(22-15)21-13-8-6-12(7-9-13)16(20)25/h6-9,11H,1-5,10H2,(H2,20,25)(H3,19,21,22,23)
InChIKey: YBKLJTXDSBEVRV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(N)c1ccc(cc1)Nc3nc(c(N=O)c(OCC2CCCCC2)n3)N
CACTVS 3.341NC(=O)c1ccc(Nc2nc(N)c(N=O)c(OCC3CCCCC3)n2)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)N)Nc2nc(c(c(n2)OCC3CCCCC3)N=O)N
Name:4-{[4-AMINO-6-(CYCLOHEXYLMETHOXY)-5-NITROSOPYRIMIDIN-2-YL]AMINO}BENZAMIDE
ChEMBL: CHEMBL101801
DrugBank: DB08572
ZINC: ZINC000003814451
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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