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BioLiP

PDB CCD ID: CF2
Number of entries in BioLiP: 1
Chemical formula: C25 H26 N10 O7
InChI: InChI=1S/C25H26N10O7/c1-10-5-12-13(6-11(10)2)34(20-18(29-12)22(38)33-24(39)31-20)4-3-27-25(40)41-8-15-14(36)7-16(42-15)35-9-28-17-19(35)30-23(26)32-21(17)37/h5-6,9,14-16,36H,3-4,7-8H2,1-2H3,(H,27,40)(H,33,38,39)(H3,26,30,32,37)/t14-,15+,16+/m0/s1
InChIKey: JIELMHTXDVQHJI-ARFHVFGLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CCNC(=O)OC[C@@H]4[C@H](C[C@@H](O4)n5cnc6c5N=C(NC6=O)N)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CCNC(=O)OCC4C(CC(O4)n5cnc6c5N=C(NC6=O)N)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(CCNC(=O)OC[C@H]4O[C@H](C[C@@H]4O)n5cnc6C(=O)NC(=Nc56)N)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CCNC(=O)OCC6OC(n5cnc4c5N=C(N)NC4=O)CC6O)C)C
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(CCNC(=O)OC[CH]4O[CH](C[CH]4O)n5cnc6C(=O)NC(=Nc56)N)c2cc1C
Name:2'-deoxy-5'-O-{[2-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)ethyl]carbamoyl}guanosine
ZINC: ZINC000058661114
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)(download the PDF file).
  • 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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