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BioLiP

PDB CCD ID: 82H
Number of entries in BioLiP: 3
Chemical formula: C32 H32 F2 N4 O6
InChI: InChI=1S/C32H32F2N4O6/c1-19(36-31(40)32(2,33)34)29(20-6-9-27-28(16-20)43-13-12-42-27)44-25-7-8-26-22(15-25)17-35-38(26)24-5-3-4-21(14-24)30(39)37-23-10-11-41-18-23/h3-9,14-17,19,23,29H,10-13,18H2,1-2H3,(H,36,40)(H,37,39)/t19-,23+,29-/m0/s1
InChIKey: ZZWJKLGCDHYVMB-BWGXUDETSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C(c1ccc2c(c1)OCCO2)Oc3ccc4c(c3)cnn4c5cccc(c5)C(=O)NC6CCOC6)NC(=O)C(C)(F)F
OpenEye OEToolkits 2.0.7C[C@@H]([C@@H](c1ccc2c(c1)OCCO2)Oc3ccc4c(c3)cnn4c5cccc(c5)C(=O)N[C@@H]6CCOC6)NC(=O)C(C)(F)F
CACTVS 3.385C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2n(ncc2c1)c3cccc(c3)C(=O)N[C@@H]4CCOC4)c5ccc6OCCOc6c5
CACTVS 3.385C[CH](NC(=O)C(C)(F)F)[CH](Oc1ccc2n(ncc2c1)c3cccc(c3)C(=O)N[CH]4CCOC4)c5ccc6OCCOc6c5
Name:Velsecorat;
3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(3R)-oxolan-3-yl]benzamide;
3-[5-[(1R,2S)-2-[2,2-bis(fluoranyl)propanoylamino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(3R)-oxolan-3-yl]benzamide
ChEMBL: CHEMBL3666807
ZINC: ZINC000068152777
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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