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BioLiP

PDB CCD ID: SOS
Number of entries in BioLiP: 0
Chemical formula: C18 H24 N5 O7 P
InChI: InChI=1S/C18H24N5O7P/c19-18-21-16(20-13-6-12(14(25)7-13)9-30-31(27,28)29)15(17(26)22-18)23(10-24)8-11-4-2-1-3-5-11/h1-5,10,12-14,25H,6-9H2,(H2,27,28,29)(H4,19,20,21,22,26)/t12-,13-,14+/m1/s1
InChIKey: ULUAJGLRYKCHQG-MCIONIFRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)CN(C=O)C2=C(N=C(NC2=O)N)N[C@@H]3C[C@@H]([C@H](C3)O)COP(=O)(O)O
CACTVS 3.341NC1=NC(=C(N(Cc2ccccc2)C=O)C(=O)N1)N[CH]3C[CH](O)[CH](CO[P](O)(O)=O)C3
CACTVS 3.341NC1=NC(=C(N(Cc2ccccc2)C=O)C(=O)N1)N[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)C3
OpenEye OEToolkits 1.5.0c1ccc(cc1)CN(C=O)C2=C(N=C(NC2=O)N)NC3CC(C(C3)O)COP(=O)(O)O
ACDLabs 10.04O=C2C(N(C=O)Cc1ccccc1)=C(N=C(N)N2)NC3CC(COP(=O)(O)O)C(O)C3
Name:[(1R,2S,4R)-4-({2-AMINO-5-[BENZYL(FORMYL)AMINO]-6-OXO-1,6-DIHYDROPYRIMIDIN-4-YL}AMINO)-2-HYDROXYCYCLOPENTYL]METHYL DIHYDROGEN PHOSPHATE
ZINC: ZINC000058655519
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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