BioLiP

PDB

BioLiP

PDB CCD ID:

V0L

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.385	C[CH](n1nnc2ncc(nc12)c3cnn(C)c3)c4ccc5nccn5c4
OpenEye OEToolkits 2.0.5	CC(c1ccc2nccn2c1)n3c4c(ncc(n4)c5cnn(c5)C)nn3
OpenEye OEToolkits 2.0.5	C[C@@H](c1ccc2nccn2c1)n3c4c(ncc(n4)c5cnn(c5)C)nn3
CACTVS 3.385	C[C@H](n1nnc2ncc(nc12)c3cnn(C)c3)c4ccc5nccn5c4

Name:

volitinib

ChEMBL:

CHEMBL3334567

DrugBank:

DB12048

ZINC:

ZINC000149738712

Reference:

Chengxin Zhang, Xi Zhang, Lydia 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).