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BioLiP Library

PDB CCD ID: CA8
Number of entries in BioLiP: 4
Chemical formula: C29 H44 N7 O18 P3 S
InChI: InChI=1S/C29H44N7O18P3S/c1-29(2,24(39)27(40)32-12-10-20(37)31-11-6-7-13-58(48,49)18-8-4-3-5-9-18)15-51-57(46,47)54-56(44,45)50-14-19-23(53-55(41,42)43)22(38)28(52-19)36-17-35-21-25(30)33-16-34-26(21)36/h3-5,8-9,16-17,19,22-24,28,38-39H,6-7,10-15H2,1-2H3,(H,31,37)(H,32,40)(H,44,45)(H,46,47)(H2,30,33,34)(H2,41,42,43)/t19-,22-,23-,24+,28-/m1/s1
InChIKey: VRGBEUJWLKBAGR-VXAHOBLNSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(c1ccccc1)CCCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4OP(=O)(O)O
OpenEye OEToolkits 1.7.6CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCCCS(=O)(=O)c4ccccc4)O
CACTVS 3.370CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCCC[S](=O)(=O)c4ccccc4
OpenEye OEToolkits 1.7.6CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCCCS(=O)(=O)c4ccccc4)O
CACTVS 3.370CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCCC[S](=O)(=O)c4ccccc4
Name:
ZINC: ZINC000263621139
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)(download the PDF file).
  • 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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