SEQ2FUN

BioLiP

PDB CCD ID: A1BJV
Number of entries in BioLiP: 1
Chemical formula: C18 H20 F N5 O
InChI: InChI=1S/C18H20FN5O/c1-2-5-24-9-11(6-15(24)25)8-20-17-16-13-4-3-12(19)7-14(13)23-18(16)22-10-21-17/h3-4,7,10-11H,2,5-6,8-9H2,1H3,(H2,20,21,22,23)/t11-/m1/s1
InChIKey: MNKFCTCNHUFHIW-LLVKDONJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCN1C[C@@H](CNc2ncnc3[nH]c4cc(F)ccc4c23)CC1=O
OpenEye OEToolkits 3.1.0.0CCCN1CC(CC1=O)CNc2c3c4ccc(cc4[nH]c3ncn2)F
OpenEye OEToolkits 3.1.0.0CCCN1C[C@H](CC1=O)CNc2c3c4ccc(cc4[nH]c3ncn2)F
CACTVS 3.385CCCN1C[CH](CNc2ncnc3[nH]c4cc(F)ccc4c23)CC1=O
ACDLabs 14.52CCCN1CC(CNc2ncnc3[NH]c4cc(F)ccc4c32)CC1=O
Name:(4R)-4-{[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]methyl}-1-propylpyrrolidin-2-one
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).