SEQ2FUN

BioLiP

PDB CCD ID: 9XO
Number of entries in BioLiP: 1
Chemical formula: C28 H31 F N10
InChI: InChI=1S/C28H31FN10/c1-28(35(2)3,22-5-7-24(29)8-6-22)23-15-30-27(31-16-23)38-11-9-37(10-12-38)26-25-13-20(18-39(25)34-19-32-26)21-14-33-36(4)17-21/h5-8,13-19H,9-12H2,1-4H3/t28-/m0/s1
InChIKey: UDARLCIFKQITPT-NDEPHWFRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(c1ccc(cc1)F)(c2cnc(nc2)N3CCN(CC3)c4c5cc(cn5ncn4)c6cnn(c6)C)N(C)C
OpenEye OEToolkits 2.0.7C[C@](c1ccc(cc1)F)(c2cnc(nc2)N3CCN(CC3)c4c5cc(cn5ncn4)c6cnn(c6)C)N(C)C
CACTVS 3.385CN(C)[C](C)(c1ccc(F)cc1)c2cnc(nc2)N3CCN(CC3)c4ncnn5cc(cc45)c6cnn(C)c6
CACTVS 3.385CN(C)[C@@](C)(c1ccc(F)cc1)c2cnc(nc2)N3CCN(CC3)c4ncnn5cc(cc45)c6cnn(C)c6
Name:(1~{S})-1-(4-fluorophenyl)-~{N},~{N}-dimethyl-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
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).