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BioLiP

PDB CCD ID: 0I7
Number of entries in BioLiP: 1
Chemical formula: C41 H41 B F2 N7 O6
InChI: InChI=1S/C41H41BF2N7O6/c1-22-18-24(3)50-37(22)35(38-23(2)19-25(4)51(38)42(50,43)44)27-10-12-29(13-11-27)57-21-28-20-48(46-45-28)16-17-49-40(55)34-26(5)30(14-15-31(34)47(6)41(49)56)39(54)36-32(52)8-7-9-33(36)53/h8,10-15,18-20,35-36,52H,7,9,16-17,21H2,1-6H3/t36-/m0/s1
InChIKey: DQUNZZSKKMECFQ-BHVANESWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7B1(n2c(cc(c2C(c3n1c(cc3C)C)c4ccc(cc4)OCc5cn(nn5)CCN6C(=O)c7c(c(ccc7N(C6=O)C)C(=O)C8C(=O)CCC=C8O)C)C)C)(F)F
CACTVS 3.385CN1C(=O)N(CCn2cc(COc3ccc(cc3)C4c5n(c(C)cc5C)[B](F)(F)n6c(C)cc(C)c46)nn2)C(=O)c7c(C)c(ccc17)C(=O)[CH]8C(=CCCC8=O)O
OpenEye OEToolkits 2.0.7B1(n2c(cc(c2C(c3n1c(cc3C)C)c4ccc(cc4)OCc5cn(nn5)CCN6C(=O)c7c(c(ccc7N(C6=O)C)C(=O)[C@@H]8C(=O)CCC=C8O)C)C)C)(F)F
CACTVS 3.385CN1C(=O)N(CCn2cc(COc3ccc(cc3)C4c5n(c(C)cc5C)[B](F)(F)n6c(C)cc(C)c46)nn2)C(=O)c7c(C)c(ccc17)C(=O)[C@H]8C(=CCCC8=O)O
Name:3-[2-[4-[[4-[2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-1,3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6,9,11-tetraen-8-yl]phenoxy]methyl]-1,2,3-triazol-1-yl]ethyl]-1,5-dimethyl-6-[(1S)-2-oxidanyl-6-oxidanylidene-cyclohex-2-en-1-yl]carbonyl-quinazoline-2,4-dione
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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