SEQ2FUN

BioLiP

PDB CCD ID: A1BJO
Number of entries in BioLiP: 2
Chemical formula: C15 H12 F N5 O2
InChI: InChI=1S/C15H12FN5O2/c16-7-1-2-8-10(5-7)20-14-12(8)13(17-6-18-14)19-9-3-4-11(22)21-15(9)23/h1-2,5-6,9H,3-4H2,(H,21,22,23)(H2,17,18,19,20)/t9-/m0/s1
InChIKey: ZCLGDCWRIWCLGU-VIFPVBQESA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52O=C1NC(=O)CCC1Nc1ncnc2[NH]c3cc(F)ccc3c12
CACTVS 3.385Fc1ccc2c([nH]c3ncnc(N[C@H]4CCC(=O)NC4=O)c23)c1
CACTVS 3.385Fc1ccc2c([nH]c3ncnc(N[CH]4CCC(=O)NC4=O)c23)c1
OpenEye OEToolkits 3.1.0.0c1cc2c(cc1F)[nH]c3c2c(ncn3)NC4CCC(=O)NC4=O
OpenEye OEToolkits 3.1.0.0c1cc2c(cc1F)[nH]c3c2c(ncn3)N[C@H]4CCC(=O)NC4=O
Name:(3S)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]piperidine-2,6-dione
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).