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BioLiP

PDB CCD ID: VAR
Number of entries in BioLiP: 2
Chemical formula: C14 H11 N7 O
InChI: InChI=1S/C14H11N7O/c15-13-18-4-1-7(20-13)10-8-2-5-19-14(16)21(8)12-11(10)9(22)3-6-17-12/h1-6H,(H2,16,19)(H,17,22)(H2,15,18,20)
InChIKey: RTHKPHCVZVYDFN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Nc1nccc(n1)c2c3ccnc(N)n3c4nccc(O)c24
ACDLabs 10.04n1ccc(O)c2c1n4c(c2c3nc(ncc3)N)ccnc4N
OpenEye OEToolkits 1.5.0c1cnc(n2c1c(c3c2nccc3O)c4ccnc(n4)N)N
Name:9-amino-5-(2-aminopyrimidin-4-yl)pyrido[3',2':4,5]pyrrolo[1,2-c]pyrimidin-4-ol
ChEMBL: CHEMBL380500
DrugBank: DB08694
ZINC: ZINC000020149024
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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