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BioLiP

PDB CCD ID: 74D
Number of entries in BioLiP: 4
Chemical formula: C28 H36 F2 N4 O3
InChI: InChI=1S/C28H36F2N4O3/c1-17-14-24(37-5)22(26(35)32-17)15-31-27(36)25-19(3)34(23-9-7-6-8-21(23)25)18(2)20-10-12-33(13-11-20)16-28(4,29)30/h6-9,14,18,20,22H,10-13,15-16H2,1-5H3,(H,31,36)/t18-,22+/m1/s1
InChIKey: MNZANYNOXFULDI-GCJKJVERSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5Cc1c(c2ccccc2n1C(C)C3CCN(CC3)CC(C)(F)F)C(=O)NCC4C(=CC(=NC4=O)C)OC
CACTVS 3.385COC1=CC(=NC(=O)[CH]1CNC(=O)c2c(C)n([CH](C)C3CCN(CC3)CC(C)(F)F)c4ccccc24)C
CACTVS 3.385COC1=CC(=NC(=O)[C@H]1CNC(=O)c2c(C)n([C@H](C)C3CCN(CC3)CC(C)(F)F)c4ccccc24)C
OpenEye OEToolkits 2.0.5Cc1c(c2ccccc2n1[C@H](C)C3CCN(CC3)CC(C)(F)F)C(=O)NCC4C(=CC(=NC4=O)C)OC
Name:1-[(1~{R})-1-[1-[2,2-bis(fluoranyl)propyl]piperidin-4-yl]ethyl]-~{N}-[(4-methoxy-6-methyl-2-oxidanylidene-3~{H}-pyridin-3-yl)methyl]-2-methyl-indole-3-carboxamide
ZINC: ZINC000584905089
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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