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BioLiP

PDB CCD ID: YD0
Number of entries in BioLiP: 1
Chemical formula: C25 H28 F3 N5 O3
InChI: InChI=1S/C25H28F3N5O3/c26-25(27,28)36-21-4-1-17(2-5-21)3-6-23(34)31-10-7-18-14-33(15-19(18)8-11-31)24(35)32-12-9-22-20(16-32)13-29-30-22/h1-6,13,18-19H,7-12,14-16H2,(H,29,30)
InChIKey: MPHFCBRUZUBYDX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385FC(F)(F)Oc1ccc(/C=C/C(=O)N2CC[C@H]3CN(C[C@H]3CC2)C(=O)N4CCc5[nH]ncc5C4)cc1
ACDLabs 12.01FC(F)(F)Oc1ccc(cc1)/C=C/C(=O)N1CCC2CN(CC2CC1)C(=O)N1CCc2[NH]ncc2C1
OpenEye OEToolkits 2.0.7c1cc(ccc1C=CC(=O)N2CCC3CN(CC3CC2)C(=O)N4CCc5c(cn[nH]5)C4)OC(F)(F)F
OpenEye OEToolkits 2.0.7c1cc(ccc1/C=C/C(=O)N2CC[C@@H]3CN(C[C@@H]3CC2)C(=O)N4CCc5c(cn[nH]5)C4)OC(F)(F)F
CACTVS 3.385FC(F)(F)Oc1ccc(C=CC(=O)N2CC[CH]3CN(C[CH]3CC2)C(=O)N4CCc5[nH]ncc5C4)cc1
Name:(2E)-1-[(3aR,8aS)-2-(1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carbonyl)octahydropyrrolo[3,4-d]azepin-6(1H)-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
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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