SEQ2FUN

BioLiP

PDB CCD ID: RDN
Number of entries in BioLiP: 1
Chemical formula: C18 H18 N4 O2
InChI: InChI=1S/C18H18N4O2/c23-17(24)12-8-22(9-18(12)6-3-7-18)16-14-11-4-1-2-5-13(11)21-15(14)19-10-20-16/h1-2,4-5,10,12H,3,6-9H2,(H,23,24)(H,19,20,21)/t12-/m1/s1
InChIKey: GCIZFGPLNCVZMB-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c3c([nH]2)ncnc3N4C[C@@H](C5(C4)CCC5)C(=O)O
CACTVS 3.385OC(=O)[CH]1CN(CC12CCC2)c3ncnc4[nH]c5ccccc5c34
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c3c([nH]2)ncnc3N4CC(C5(C4)CCC5)C(=O)O
ACDLabs 12.01O=C(O)C1CN(CC21CCC2)c1ncnc2[NH]c3ccccc3c12
CACTVS 3.385OC(=O)[C@H]1CN(CC12CCC2)c3ncnc4[nH]c5ccccc5c34
Name:(8R)-6-(9H-pyrimido[4,5-b]indol-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid
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).