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BioLiP

PDB CCD ID: YDE
Number of entries in BioLiP: 1
Chemical formula: C29 H27 F3 N6 O3
InChI: InChI=1S/C29H27F3N6O3/c1-14(2)41-26-9-25(33-23-8-16(29(30,31)32)4-5-17(23)26)28(40)38-12-20-18-10-37(11-19(18)21(20)13-38)27(39)15-3-6-22-24(7-15)35-36-34-22/h3-9,14,18-21H,10-13H2,1-2H3,(H,34,35,36)
InChIKey: GVYBHYZYCAAHJJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)Oc1cc(nc2c1ccc(c2)C(F)(F)F)C(=O)N3C[C@H]4[C@@H]5CN(C[C@@H]5[C@H]4C3)C(=O)c6ccc7c(c6)nn[nH]7
CACTVS 3.385CC(C)Oc1cc(nc2cc(ccc12)C(F)(F)F)C(=O)N3C[C@@H]4[C@H]5CN(C[C@H]5[C@@H]4C3)C(=O)c6ccc7[nH]nnc7c6
OpenEye OEToolkits 2.0.7CC(C)Oc1cc(nc2c1ccc(c2)C(F)(F)F)C(=O)N3CC4C5CN(CC5C4C3)C(=O)c6ccc7c(c6)nn[nH]7
CACTVS 3.385CC(C)Oc1cc(nc2cc(ccc12)C(F)(F)F)C(=O)N3C[CH]4[CH]5CN(C[CH]5[CH]4C3)C(=O)c6ccc7[nH]nnc7c6
ACDLabs 12.01CC(C)Oc1cc(nc2cc(ccc12)C(F)(F)F)C(=O)N1CC2C3CN(CC3C2C1)C(=O)c1cc2nn[NH]c2cc1
Name:[(3aR,3bR,6aS,6bS)-5-(1H-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1H)-yl]{4-[(propan-2-yl)oxy]-7-(trifluoromethyl)quinolin-2-yl}methanone
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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