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BioLiP

PDB CCD ID: Y9C
Number of entries in BioLiP: 1
Chemical formula: C25 H22 F3 N5 O3
InChI: InChI=1S/C25H22F3N5O3/c26-25(27,28)36-16-5-1-14(2-6-16)3-8-23(34)32-10-17-18(11-32)20-13-33(12-19(17)20)24(35)15-4-7-21-22(9-15)30-31-29-21/h1-9,17-20H,10-13H2,(H,29,30,31)/b8-3+/t17-,18+,19+,20-
InChIKey: RNTVVANWEGFYEA-FQNXGMEXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385FC(F)(F)Oc1ccc(/C=C/C(=O)N2C[C@H]3[C@@H](C2)[C@@H]4CN(C[C@H]34)C(=O)c5ccc6[nH]nnc6c5)cc1
ACDLabs 12.01FC(F)(F)Oc1ccc(cc1)/C=C/C(=O)N1CC2C3CN(CC3C2C1)C(=O)c1cc2nn[NH]c2cc1
CACTVS 3.385FC(F)(F)Oc1ccc(C=CC(=O)N2C[CH]3[CH](C2)[CH]4CN(C[CH]34)C(=O)c5ccc6[nH]nnc6c5)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1/C=C/C(=O)N2C[C@@H]3[C@H](C2)[C@@H]4[C@H]3CN(C4)C(=O)c5ccc6c(c5)nn[nH]6)OC(F)(F)F
OpenEye OEToolkits 2.0.7c1cc(ccc1C=CC(=O)N2CC3C(C2)C4C3CN(C4)C(=O)c5ccc6c(c5)nn[nH]6)OC(F)(F)F
Name:(2E)-1-[(3aR,3bS,6aR,6bS)-5-(1H-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(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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