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BioLiP

PDB CCD ID: V0L
Number of entries in BioLiP: 5
Chemical formula: C17 H15 N9
InChI: InChI=1S/C17H15N9/c1-11(12-3-4-15-18-5-6-25(15)10-12)26-17-16(22-23-26)19-8-14(21-17)13-7-20-24(2)9-13/h3-11H,1-2H3/t11-/m0/s1
InChIKey: XYDNMOZJKOGZLS-NSHDSACASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](n1nnc2ncc(nc12)c3cnn(C)c3)c4ccc5nccn5c4
OpenEye OEToolkits 2.0.5CC(c1ccc2nccn2c1)n3c4c(ncc(n4)c5cnn(c5)C)nn3
OpenEye OEToolkits 2.0.5C[C@@H](c1ccc2nccn2c1)n3c4c(ncc(n4)c5cnn(c5)C)nn3
CACTVS 3.385C[C@H](n1nnc2ncc(nc12)c3cnn(C)c3)c4ccc5nccn5c4
Name:volitinib
ChEMBL: CHEMBL3334567
DrugBank: DB12048
ZINC: ZINC000149738712
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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