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BioLiP

PDB CCD ID: 6LC
Number of entries in BioLiP: 1
Chemical formula: C13 H18 N8 O3
InChI: InChI=1S/C13H18N8O3/c14-10-7-11(19-4-18-10)21(5-20-7)12-9(23)8(22)6(24-12)2-1-3-17-13(15)16/h1-2,4-6,8-9,12,22-23H,3H2,(H2,14,18,19)(H4,15,16,17)/b2-1+/t6-,8-,9-,12-/m1/s1
InChIKey: FHVPFJNCKGYEAI-PVCWFOJLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C=CCNC(=N)N)O)O)N
CACTVS 3.385NC(=N)NCC=C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
ACDLabs 12.01C(CN/C(N)=N)=[C@H]C1C(O)C(O)C(O1)n2cnc3c2ncnc3N
OpenEye OEToolkits 2.0.4[H]/N=C(/N)\NC/C=C/[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.385NC(=N)NC\C=C\[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
Name:9-[(5E)-7-carbamimidamido-5,6,7-trideoxy-beta-D-ribo-hept-5-enofuranosyl]-9H-purin-6-amine
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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