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BioLiP

PDB CCD ID: YYG
Number of entries in BioLiP: 0
Chemical formula: C21 H29 N6 O12 P
InChI: InChI=1S/C21H29N6O12P/c1-9-11(6-5-10(19(31)36-3)24-21(32)37-4)27-17(30)13-16(25(2)20(27)23-9)26(8-22-13)18-15(29)14(28)12(39-18)7-38-40(33,34)35/h8,10,12,14-15,18,28-29H,5-7H2,1-4H3,(H,24,32)(H2,33,34,35)/t10-,12+,14+,15+,18+/m0/s1
InChIKey: WOMRPCAFQVCGCI-QHOAOGIMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COC(=O)N[CH](CCc1n2C(=O)c3ncn([CH]4O[CH](CO[P](O)(O)=O)[CH](O)[CH]4O)c3N(C)c2nc1C)C(=O)OC
OpenEye OEToolkits 1.5.0Cc1c(n2c(n1)N(c3c(ncn3[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)C2=O)C)CC[C@@H](C(=O)OC)NC(=O)OC
OpenEye OEToolkits 1.5.0Cc1c(n2c(n1)N(c3c(ncn3C4C(C(C(O4)COP(=O)(O)O)O)O)C2=O)C)CCC(C(=O)OC)NC(=O)OC
CACTVS 3.341COC(=O)N[C@@H](CCc1n2C(=O)c3ncn([C@@H]4O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]4O)c3N(C)c2nc1C)C(=O)OC
ACDLabs 10.04O=C(OC)C(NC(=O)OC)CCc3c(nc4N(c1c(ncn1C2OC(C(O)C2O)COP(=O)(O)O)C(=O)n34)C)C
Name:4-(3-[5-O-PHOSPHONORIBOFURANOSYL]-4,6-DIMETHYL-8-OXO-4,8-DIHYDRO-3H-1,3,4,5,7A-PENTAAZA-S-INDACEN-YLAMINO-BUTYRIC ACID METHYL ESTER;
MODIFIED GUANOSINE-5'-PHOSPHATE
ZINC: ZINC000058661278
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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