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BioLiP

PDB CCD ID: MRV
Number of entries in BioLiP: 2
Chemical formula: C29 H41 F2 N5 O
InChI: InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t23-,24+,25-,26-/m0/s1
InChIKey: GSNHKUDZZFZSJB-QYOOZWMWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)c1nnc(C)n1C2C[C@H]3CC[C@@H](C2)N3CC[C@H](NC(=O)C4CCC(F)(F)CC4)c5ccccc5
OpenEye OEToolkits 1.7.6Cc1nnc(n1C2CC3CCC(C2)N3CCC(c4ccccc4)NC(=O)C5CCC(CC5)(F)F)C(C)C
ACDLabs 12.01FC5(F)CCC(C(=O)NC(c1ccccc1)CCN2C4CCC2CC(n3c(nnc3C(C)C)C)C4)CC5
OpenEye OEToolkits 1.7.6Cc1nnc(n1C2C[C@H]3CC[C@@H](C2)N3CC[C@@H](c4ccccc4)NC(=O)C5CCC(CC5)(F)F)C(C)C
CACTVS 3.385CC(C)c1nnc(C)n1C2C[CH]3CC[CH](C2)N3CC[CH](NC(=O)C4CCC(F)(F)CC4)c5ccccc5
Name:4,4-difluoro-N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]oct-8-yl}-1-phenylpropyl]cyclohexanecarboxamide
ChEMBL: CHEMBL1201187
DrugBank: DB04835
ZINC: ZINC000100003902
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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