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BioLiP

PDB CCD ID: GV0
Number of entries in BioLiP: 1
Chemical formula: C33 H37 F2 N7 O4
InChI: InChI=1S/C33H37F2N7O4/c1-40-16-18-41(19-17-40)24-9-14-42(15-10-24)32(45)39-29-21-26(8-13-36-29)46-25-6-7-28(27(35)20-25)38-31(44)33(11-12-33)30(43)37-23-4-2-22(34)3-5-23/h2-8,13,20-21,24H,9-12,14-19H2,1H3,(H,37,43)(H,38,44)(H,36,39,45)
InChIKey: UQRCJCNVNUFYDX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1CCN(CC1)C2CCN(CC2)C(=O)Nc3cc(Oc4ccc(NC(=O)C5(CC5)C(=O)Nc6ccc(F)cc6)c(F)c4)ccn3
ACDLabs 12.01C1CN(C)CCN1C2CCN(CC2)C(Nc3nccc(c3)Oc4ccc(c(c4)F)NC(C5(CC5)C(Nc6ccc(cc6)F)=O)=O)=O
OpenEye OEToolkits 2.0.4CN1CCN(CC1)C2CCN(CC2)C(=O)Nc3cc(ccn3)Oc4ccc(c(c4)F)NC(=O)C5(CC5)C(=O)Nc6ccc(cc6)F
Name:golvatinib
ChEMBL: CHEMBL3039525
DrugBank: DB11977
ZINC: ZINC000043195317
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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