SEQ2FUN

BioLiP

PDB CCD ID: A1BV0
Number of entries in BioLiP: 2
Chemical formula: C28 H36 N6 O2 S
InChI: InChI=1S/C28H36N6O2S/c1-4-18-13-21(15-30-25(18)29)31-26(35)28(36)34-16-17(2)5-7-23(34)20-6-8-24-22(14-20)32-27(37-24)19-9-11-33(3)12-10-19/h6,8,13-15,17,19,23H,4-5,7,9-12,16H2,1-3H3,(H2,29,30)(H,31,35)/t17-,23+/m0/s1
InChIKey: DHAGMIPSRSPWSH-GAJHUEQPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CCc1cc(cnc1N)NC(=O)C(=O)N2C[C@H](CC[C@@H]2c3ccc4c(c3)nc(s4)C5CCN(CC5)C)C
CACTVS 3.385CCc1cc(NC(=O)C(=O)N2C[CH](C)CC[CH]2c3ccc4sc(nc4c3)C5CCN(C)CC5)cnc1N
CACTVS 3.385CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c3ccc4sc(nc4c3)C5CCN(C)CC5)cnc1N
ACDLabs 14.52CCc1cc(cnc1N)NC(=O)C(=O)N1CC(C)CCC1c1cc2nc(sc2cc1)C1CCN(C)CC1
OpenEye OEToolkits 3.1.0.0CCc1cc(cnc1N)NC(=O)C(=O)N2CC(CCC2c3ccc4c(c3)nc(s4)C5CCN(CC5)C)C
Name:N-(6-amino-5-ethylpyridin-3-yl)-2-{(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl}-2-oxoacetamide;
TNG462
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).