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BioLiP

PDB CCD ID: A1H35
Number of entries in BioLiP: 1
Chemical formula: C28 H32 B F2 N7 O
InChI: InChI=1S/C28H32BF2N7O/c30-29(31)36-7-1-3-23(36)22(24-4-2-8-37(24)29)9-19-10-27(11-19)14-34(15-27)26(39)35-16-28(17-35)12-21(13-28)38-18-32-25(33-38)20-5-6-20/h1-4,7-8,18-21H,5-6,9-17H2/q+1
InChIKey: PYTQGHQFGJMRKP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385F[B]1(F)n2cccc2C(=C3C=CC=[N+]13)CC4CC5(C4)CN(C5)C(=O)N6CC7(CC(C7)n8cnc(n8)C9CC9)C6
OpenEye OEToolkits 2.0.7B1(n2cccc2C(=C3[N+]1=CC=C3)CC4CC5(C4)CN(C5)C(=O)N6CC7(C6)CC(C7)n8cnc(n8)C9CC9)(F)F
Name:[6-[[2,2-bis(fluoranyl)-1$l^{4},3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-8-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-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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