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BioLiP

PDB CCD ID: SSS
Number of entries in BioLiP: 18
Chemical formula: C13 H19 N4 O12 P
InChI: InChI=1S/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/t4-,5+,8+,9-,12+/m0/s1
InChIKey: NAQGHJTUZRHGAC-PSYSQGJASA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Nc1n(cnc1C(=O)N[CH](CC(O)=O)C(O)=O)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
CACTVS 3.341Nc1n(cnc1C(=O)N[C@@H](CC(O)=O)C(O)=O)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]2O
OpenEye OEToolkits 1.5.0c1nc(c(n1[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C(=O)N[C@@H](CC(=O)O)C(=O)O
ACDLabs 10.04O=C(O)CC(C(=O)O)NC(=O)c1ncn(c1N)C2OC(C(O)C2O)COP(=O)(O)O
OpenEye OEToolkits 1.5.0c1nc(c(n1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)NC(CC(=O)O)C(=O)O
Name:N-{[5-AMINO-1-(5-O-PHOSPHONO-BETA-D-ARABINOFURANOSYL)-1H-IMIDAZOL-4-YL]CARBONYL}-L-ASPARTIC ACID;
N-{[5-AMINO-1-(5-O-PHOSPHONO-BETA-D-ARABINOFURANOSYL)-1H-IMIDAZOL-4-YL]CARBONYL}-L-ASPARTIC ACID
ZINC: ZINC000038191900
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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