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BioLiP

PDB CCD ID: SSL
Number of entries in BioLiP: 0
Chemical formula: C19 H30 N6 O12 P2
InChI: InChI=1S/C19H30N6O12P2/c1-16(2)8-19(9-17(3,4)25(16)28)34-10-18(11-35-19,12-36-39(32,33)37-38(29,30)31)21-14-6-5-13(22-23-20)7-15(14)24(26)27/h5-7,21,28H,8-12H2,1-4H3,(H,32,33)(H2,29,30,31)
InChIKey: WKWZPCCUQXPSMM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04[O-][N+](=O)c1cc(\N=[N+]=[N-])ccc1NC2(COC3(OC2)CC(N(O)C(C)(C)C3)(C)C)COP(=O)(O)OP(=O)(O)O
CACTVS 3.341CC1(C)CC2(CC(C)(C)N1O)OCC(CO2)(CO[P](O)(=O)O[P](O)(O)=O)Nc3ccc(cc3[N+]([O-])=O)N=[N+]=[N-]
OpenEye OEToolkits 1.5.0CC1(CC2(CC(N1O)(C)C)OCC(CO2)(CO[P@](=O)(O)OP(=O)(O)O)Nc3ccc(cc3[N+](=O)[O-])N=[N+]=[N-])C
CACTVS 3.341CC1(C)CC2(CC(C)(C)N1O)OCC(CO2)(CO[P@@](O)(=O)O[P](O)(O)=O)Nc3ccc(cc3[N+]([O-])=O)N=[N+]=[N-]
OpenEye OEToolkits 1.5.0CC1(CC2(CC(N1O)(C)C)OCC(CO2)(COP(=O)(O)OP(=O)(O)O)Nc3ccc(cc3[N+](=O)[O-])N=[N+]=[N-])C
Name:(3-{[2-(DIHYDROXYAMINO)-4-(2LAMBDA~5~-TRIAZA-1,2-DIENYL)PHENYL]AMINO}-9-HYDROXY-8,8,10,10-TETRAMETHYL-1,5-DIOXA-9-AZASPIRO[5.5]UNDEC-3-YL)METHYL TRIHYDROGEN DIPHOSPHATE
ZINC: ZINC000058661218
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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