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BioLiP

PDB CCD ID: Y6R
Number of entries in BioLiP: 1
Chemical formula: C25 H24 F3 N5 O3
InChI: InChI=1S/C25H24F3N5O3/c26-25(27,28)36-20-5-1-16(2-6-20)3-8-23(34)32-11-9-18-14-33(15-19(18)10-12-32)24(35)17-4-7-21-22(13-17)30-31-29-21/h1-8,13,18-19H,9-12,14-15H2,(H,29,30,31)
InChIKey: OTLINPKWWCLGCU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01FC(F)(F)Oc1ccc(cc1)/C=C/C(=O)N1CCC2CN(CC2CC1)C(=O)c1cc2nn[NH]c2cc1
CACTVS 3.385FC(F)(F)Oc1ccc(C=CC(=O)N2CC[CH]3CN(C[CH]3CC2)C(=O)c4ccc5[nH]nnc5c4)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1C=CC(=O)N2CCC3CN(CC3CC2)C(=O)c4ccc5c(c4)nn[nH]5)OC(F)(F)F
CACTVS 3.385FC(F)(F)Oc1ccc(/C=C/C(=O)N2CC[C@H]3CN(C[C@H]3CC2)C(=O)c4ccc5[nH]nnc5c4)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1/C=C/C(=O)N2CC[C@@H]3CN(C[C@@H]3CC2)C(=O)c4ccc5c(c4)nn[nH]5)OC(F)(F)F
Name:(2E)-1-[(3aR,8aS)-2-(1H-benzotriazole-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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