SEQ2FUN

BioLiP

PDB CCD ID: R8F
Number of entries in BioLiP: 2
Chemical formula: C14 H11 N5 O3
InChI: InChI=1S/C14H11N5O3/c20-3-8-2-19(11-1-10(8)9(4-21)5-22-11)14-12-13(16-6-15-12)17-7-18-14/h2-7,10-11H,1H2,(H,15,16,17,18)/t10-,11+/m0/s1
InChIKey: JDSDLPGCRCFXJZ-WDEREUQCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1[nH]c2c(n1)ncnc2N3C=C(C4CC3OC=C4C=O)C=O
OpenEye OEToolkits 3.1.0.0c1[nH]c2c(n1)ncnc2N3C=C([C@@H]4C[C@H]3OC=C4C=O)C=O
CACTVS 3.385O=CC1=CO[CH]2C[CH]1C(=CN2c3ncnc4nc[nH]c34)C=O
CACTVS 3.385O=CC1=CO[C@@H]2C[C@H]1C(=CN2c3ncnc4nc[nH]c34)C=O
Name:(1R,5S)-8-(9H-purin-6-yl)-2-oxa-8-azabicyclo[3.3.1]nona-3,6-diene-4,6-dicarbaldehyde;
(1~{R},5~{S})-8-(7~{H}-purin-6-yl)-2-oxa-8-azabicyclo[3.3.1]nona-3,6-diene-4,6-dicarbaldehyde
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).