SEQ2FUN

BioLiP

PDB CCD ID: QT6
Number of entries in BioLiP: 1
Chemical formula: C18 H19 F N4 O2
InChI: InChI=1S/C18H19FN4O2/c19-12-4-5-13-14(8-12)22-17-16(13)18(21-10-20-17)23-7-1-2-11(9-23)3-6-15(24)25/h4-5,8,10-11H,1-3,6-7,9H2,(H,24,25)(H,20,21,22)/t11-/m0/s1
InChIKey: GCGYUCGJMQIASH-NSHDSACASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCC[C@H](C4)CCC(=O)O
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCCC(C4)CCC(=O)O
CACTVS 3.385OC(=O)CC[C@@H]1CCCN(C1)c2ncnc3[nH]c4cc(F)ccc4c23
CACTVS 3.385OC(=O)CC[CH]1CCCN(C1)c2ncnc3[nH]c4cc(F)ccc4c23
ACDLabs 12.01O=C(O)CCC1CCCN(C1)c1ncnc2[NH]c3cc(F)ccc3c12
Name:3-[(3S)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl]propanoic 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).