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BioLiP

PDB CCD ID: 1XE
Number of entries in BioLiP: 6
Chemical formula: C23 H34 N7 O18 P3 S
InChI: InChI=1S/C23H34N7O18P3S/c1-23(2,18(35)21(36)26-4-3-13(31)25-5-6-52-8-14(32)33)9-45-51(42,43)48-50(40,41)44-7-12-17(47-49(37,38)39)16(34)22(46-12)30-11-29-15-19(24)27-10-28-20(15)30/h5-6,10-11,14,18,32-35H,3-4,7-9H2,1-2H3,(H,25,31)(H,26,36)(H,40,41)(H,42,43)(H2,24,27,28)(H2,37,38,39)/b6-5+/t18-/m0/s1
InChIKey: IWZWXZGRAJOFTE-QWNKOJSDSA-N
SMILES:
SoftwareSMILES
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)NC=CSCC(O)O)O
ACDLabs 12.01O=C(N\C=C\SCC(O)O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCc3oc(n2cnc1c(ncnc12)N)c(O)c3OP(=O)(O)O
CACTVS 3.385CC(C)(CO[P](O)(=O)O[P](O)(=O)OCc1oc(n2cnc3c(N)ncnc23)c(O)c1O[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NC=CSCC(O)O
OpenEye OEToolkits 1.7.6CC(C)(COP(=O)(O)OP(=O)(O)OCc1c(c(c(o1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)N/C=C/SCC(O)O)O
CACTVS 3.385CC(C)(CO[P](O)(=O)O[P](O)(=O)OCc1oc(n2cnc3c(N)ncnc23)c(O)c1O[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)N/C=C/SCC(O)O
Name:
ZINC: ZINC000098208050
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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