SEQ2FUN

BioLiP

PDB CCD ID: A1BV2
Number of entries in BioLiP: 2
Chemical formula: C27 H34 N6 O2 S
InChI: InChI=1S/C27H34N6O2S/c1-16-4-6-22(33(15-16)27(35)25(34)30-20-12-17(2)24(28)29-14-20)19-5-7-23-21(13-19)31-26(36-23)18-8-10-32(3)11-9-18/h5,7,12-14,16,18,22H,4,6,8-11,15H2,1-3H3,(H2,28,29)(H,30,34)/t16-,22+/m0/s1
InChIKey: IOOQUQCCJJYVFM-KSFYIVLOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0Cc1cc(cnc1N)NC(=O)C(=O)N2C[C@H](CC[C@@H]2c3ccc4c(c3)nc(s4)C5CCN(CC5)C)C
CACTVS 3.385C[CH]1CC[CH](N(C1)C(=O)C(=O)Nc2cnc(N)c(C)c2)c3ccc4sc(nc4c3)C5CCN(C)CC5
CACTVS 3.385C[C@H]1CC[C@@H](N(C1)C(=O)C(=O)Nc2cnc(N)c(C)c2)c3ccc4sc(nc4c3)C5CCN(C)CC5
OpenEye OEToolkits 3.1.0.0Cc1cc(cnc1N)NC(=O)C(=O)N2CC(CCC2c3ccc4c(c3)nc(s4)C5CCN(CC5)C)C
ACDLabs 14.52Cc1cc(cnc1N)NC(=O)C(=O)N1CC(C)CCC1c1cc2nc(sc2cc1)C1CCN(C)CC1
Name:N-(6-amino-5-methylpyridin-3-yl)-2-{(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl}-2-oxoacetamide
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).