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BioLiP

PDB CCD ID: 9WY
Number of entries in BioLiP: 2
Chemical formula: C17 H21 N4 O9 P
InChI: InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(23)14(12(24)6-22)30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11?,12-,14+/m1/s1
InChIKey: XTUPYSORVVXTTQ-AOUZGSJDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O[P](O)(O)=O)[CH](O)CO)c2cc1C
OpenEye OEToolkits 2.0.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC([C@@H]([C@@H](CO)O)OP(=O)(O)O)O
OpenEye OEToolkits 2.0.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)OP(=O)(O)O)O
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O[P](O)(O)=O)[C@H](O)CO)c2cc1C
ACDLabs 12.01C1=3C(=Nc2c(N1CC(C(C(CO)O)OP(O)(O)=O)O)cc(c(C)c2)C)C(=O)NC(N=3)=O
Name:1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-3-O-phosphono-D-ribitol
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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