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BioLiP

PDB CCD ID: 9P3
Number of entries in BioLiP: 1
Chemical formula: C19 H24 N4 O11 P
InChI: InChI=1S/C19H23N4O11P/c1-8-4-11-12(5-9(8)2)23(10(3)24)19(34-23)16(20-18(29)21-17(19)28)22(11)6-13(25)15(27)14(26)7-33-35(30,31)32/h4-5,13-15,25-27H,6-7H2,1-3H3,(H2-,21,28,29,30,31,32)/p+1/t13-,14+,15-,19+,23+/m0/s1
InChIKey: CNQDYQZVEZBXRL-PIOSDFFKSA-O
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)[N@+]12O[C@]13C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c4cc(C)c(C)cc24
ACDLabs 12.01C2=4N(c1cc(C)c(C)cc1[N+]3(C2(O3)C(=O)NC(N=4)=O)C(C)=O)CC(C(C(O)COP(O)(O)=O)O)O
CACTVS 3.385CC(=O)[N+]12O[C]13C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c4cc(C)c(C)cc24
OpenEye OEToolkits 2.0.6Cc1cc2c(cc1C)[N+]3(C4(O3)C(=O)NC(=O)N=C4N2CC(C(C(COP(=O)(O)O)O)O)O)C(=O)C
OpenEye OEToolkits 2.0.6Cc1cc2c(cc1C)[N@@+]3([C@]4(O3)C(=O)NC(=O)N=C4N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)C(=O)C
Name:1-[(1aR,11R)-11-acetyl-8,9-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]oxazireno[3,2-e]pteridin-11-ium-6(2H)-yl]-1-deoxy-5-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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