SEQ2FUN

BioLiP

PDB CCD ID: RWQ
Number of entries in BioLiP: 1
Chemical formula: C16 H17 F N4 O
InChI: InChI=1S/C16H17FN4O/c17-11-3-4-12-13(6-11)20-15-14(12)16(19-9-18-15)21-5-1-2-10(7-21)8-22/h3-4,6,9-10,22H,1-2,5,7-8H2,(H,18,19,20)/t10-/m1/s1
InChIKey: LEHSMGCFXRLFLE-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Fc1ccc2c3c(ncnc3[NH]c2c1)N1CCCC(CO)C1
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCCC(C4)CO
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCC[C@H](C4)CO
CACTVS 3.385OC[C@@H]1CCCN(C1)c2ncnc3[nH]c4cc(F)ccc4c23
CACTVS 3.385OC[CH]1CCCN(C1)c2ncnc3[nH]c4cc(F)ccc4c23
Name:[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl]methanol
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).