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BioLiP

PDB CCD ID: Y1F
Number of entries in BioLiP: 1
Chemical formula: C30 H36 N6 O4
InChI: InChI=1S/C30H36N6O4/c37-29(21-3-4-25-27(13-21)33-34-32-25)36-16-22-5-9-35(10-6-23(22)17-36)30(38)24-14-26(20-1-2-20)31-28(15-24)40-18-19-7-11-39-12-8-19/h3-4,13-15,19-20,22-23H,1-2,5-12,16-18H2,(H,32,33,34)
InChIKey: OTCUUGJFNKLLBB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(cc1C(=O)N3CC4CCN(CCC4C3)C(=O)c5cc(nc(c5)OCC6CCOCC6)C7CC7)nn[nH]2
OpenEye OEToolkits 2.0.7c1cc2c(cc1C(=O)N3C[C@H]4CCN(CC[C@H]4C3)C(=O)c5cc(nc(c5)OCC6CCOCC6)C7CC7)nn[nH]2
CACTVS 3.385O=C(N1CC[C@H]2CN(C[C@H]2CC1)C(=O)c3ccc4[nH]nnc4c3)c5cc(OCC6CCOCC6)nc(c5)C7CC7
CACTVS 3.385O=C(N1CC[CH]2CN(C[CH]2CC1)C(=O)c3ccc4[nH]nnc4c3)c5cc(OCC6CCOCC6)nc(c5)C7CC7
ACDLabs 12.01O=C(c1ccc2[NH]nnc2c1)N1CC2CCN(CCC2C1)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1
Name:[(3aR,8aS)-2-(1H-benzotriazole-5-carbonyl)octahydropyrrolo[3,4-d]azepin-6(1H)-yl]{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridin-4-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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