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BioLiP

PDB CCD ID: KB7
Number of entries in BioLiP: 1
Chemical formula: C13 H18 N6 O6
InChI: InChI=1S/C13H18N6O6/c1-2-15-13(23)24-3-5-7(20)8(21)11(25-5)19-4-16-6-9(19)17-12(14)18-10(6)22/h4-5,7-8,11,20-21H,2-3H2,1H3,(H,15,23)(H3,14,17,18,22)/t5-,7-,8-,11-/m1/s1
InChIKey: UQGAPQHFXCJSGR-IOSLPCCCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCNC(=O)OCC1C(C(C(O1)n2cnc3c2N=C(NC3=O)N)O)O
OpenEye OEToolkits 2.0.6CCNC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2N=C(NC3=O)N)O)O
CACTVS 3.385CCNC(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC(=Nc23)N
ACDLabs 12.01N1C(c3c(N=C1N)n(C2C(C(C(COC(=O)NCC)O2)O)O)cn3)=O
CACTVS 3.385CCNC(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O)NC(=Nc23)N
Name:5'-O-(ethylcarbamoyl)guanosine
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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