SEQ2FUN

BioLiP

PDB CCD ID: A1A0Z
Number of entries in BioLiP: 1
Chemical formula: C20 H16 F N5 O
InChI: InChI=1S/C20H16FN5O/c21-13-6-7-14-15(10-13)24-19-18(14)20(23-11-22-19)25-26-16(8-9-17(26)27)12-4-2-1-3-5-12/h1-7,10-11,16H,8-9H2,(H2,22,23,24,25)/t16-/m0/s1
InChIKey: TYRMPBYKQUAOMJ-INIZCTEOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Fc1ccc2c([nH]c3ncnc(NN4[CH](CCC4=O)c5ccccc5)c23)c1
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)C2CCC(=O)N2Nc3c4c5ccc(cc5[nH]c4ncn3)F
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)[C@@H]2CCC(=O)N2Nc3c4c5ccc(cc5[nH]c4ncn3)F
CACTVS 3.385Fc1ccc2c([nH]c3ncnc(NN4[C@@H](CCC4=O)c5ccccc5)c23)c1
ACDLabs 12.01Fc1ccc2c3c(ncnc3[NH]c2c1)NN1C(=O)CCC1c1ccccc1
Name:(5S)-1-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]-5-phenylpyrrolidin-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).