SEQ2FUN

BioLiP

PDB CCD ID: DOV
Number of entries in BioLiP: 0
Chemical formula: C21 H37 F N6 O
InChI: InChI=1S/C21H37FN6O/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29/h12-20,24-25H,2-11,23H2,1H3,(H,26,29)/t12-,13+,14-,15-,16-,17-,18+,19+,20-/m1/s1
InChIKey: HATMFZFUHYYCLT-ABUDFIOWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN1CCN(CC1)[C@@H]2CC[C@@H]3[C@@H](C2)N[C@@H](N3)[C@@H]4[C@H]([C@H]5[C@@H](CCC[C@@H]5F)NC4=O)N
CACTVS 3.385CN1CCN(CC1)[CH]2CC[CH]3N[CH](N[CH]3C2)[CH]4[CH](N)[CH]5[CH](F)CCC[CH]5NC4=O
ACDLabs 12.01FC1CCCC2NC(=O)C(C(N)C12)C3NC5C(N3)CC(N4CCN(CC4)C)CC5
CACTVS 3.385CN1CCN(CC1)[C@@H]2CC[C@H]3N[C@H](N[C@@H]3C2)[C@@H]4[C@@H](N)[C@@H]5[C@@H](F)CCC[C@H]5NC4=O
OpenEye OEToolkits 1.7.6CN1CCN(CC1)C2CCC3C(C2)NC(N3)C4C(C5C(CCCC5F)NC4=O)N
Name:1-amino-5-fluoro-3-(6-(4-methylpiperazin-1-yl)-1h-benzo[D]imidazol-2-yl)quinolin-2(1H)-one
ZINC: ZINC000263620493
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).