SEQ2FUN

BioLiP

PDB CCD ID: QZX
Number of entries in BioLiP: 1
Chemical formula: C17 H15 F N4 O2
InChI: InChI=1S/C17H15FN4O2/c18-8-1-2-10-12(5-8)21-15-14(10)16(20-7-19-15)22-4-3-9-11(6-22)13(9)17(23)24/h1-2,5,7,9,11,13H,3-4,6H2,(H,23,24)(H,19,20,21)/t9-,11+,13+/m0/s1
InChIKey: FZCZCOHJHKTFMC-UFGOTCBOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)[C@@H]1[C@H]2CCN(C[C@@H]12)c3ncnc4[nH]c5cc(F)ccc5c34
ACDLabs 12.01O=C(O)C1C2CCN(CC12)c1ncnc2[NH]c3cc(F)ccc3c12
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CC[C@H]5[C@@H](C4)[C@@H]5C(=O)O
CACTVS 3.385OC(=O)[CH]1[CH]2CCN(C[CH]12)c3ncnc4[nH]c5cc(F)ccc5c34
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCC5C(C4)C5C(=O)O
Name:(1R,6S,7R)-3-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-3-azabicyclo[4.1.0]heptane-7-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).