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BioLiP

PDB CCD ID: JQQ
Number of entries in BioLiP: 1
Chemical formula: C30 H38 F N4 O9 P
InChI: InChI=1S/C30H38FN4O9P/c1-15-10-19-24-23(16(15)2)30(3,4)12-20(18(31)11-17-8-6-5-7-9-17)35(24)25-27(32-29(40)33-28(25)39)34(19)13-21(36)26(38)22(37)14-44-45(41,42)43/h5-10,18,20-22,26,36-38H,11-14H2,1-4H3,(H2,41,42,43)(H2,32,33,39,40)/t18-,20-,21-,22+,26-/m0/s1
InChIKey: ZZALFCQGXPOUSV-UAMVHEEZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C3=C(N4[CH](CC(C)(C)c(c1C)c24)[CH](F)Cc5ccccc5)C(=O)NC(=N3)O
CACTVS 3.385Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=C(N4[C@@H](CC(C)(C)c(c1C)c24)[C@@H](F)Cc5ccccc5)C(=O)NC(=N3)O
OpenEye OEToolkits 2.0.7Cc1cc2c3c(c1C)C(CC(N3C4=C(N2CC(C(C(COP(=O)(O)O)O)O)O)N=C(NC4=O)O)C(Cc5ccccc5)F)(C)C
OpenEye OEToolkits 2.0.7Cc1cc2c3c(c1C)C(C[C@H](N3C4=C(N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)N=C(NC4=O)O)[C@H](Cc5ccccc5)F)(C)C
Name:[(2~{R},3~{S},4~{S})-5-[(16~{S})-16-[(1~{S})-1-fluoranyl-2-phenyl-ethyl]-11,12,14,14-tetramethyl-5-oxidanyl-3-oxidanylidene-1,4,6,8-tetrazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-2(7),5,9(17),10,12-pentaen-8-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate
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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