SEQ2FUN

BioLiP

PDB CCD ID: A1BV5
Number of entries in BioLiP: 1
Chemical formula: C23 H25 N5 O2 S
InChI: InChI=1S/C23H25N5O2S/c1-13-2-6-19(15-5-7-20-18(8-15)26-12-31-20)28(11-13)23(30)22(29)27-16-9-17(14-3-4-14)21(24)25-10-16/h5,7-10,12-14,19H,2-4,6,11H2,1H3,(H2,24,25)(H,27,29)/t13-,19+/m0/s1
InChIKey: QNHCUYXLHQODAB-ORAYPTAESA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52Nc1ncc(cc1C1CC1)NC(=O)C(=O)N1CC(C)CCC1c1cc2ncsc2cc1
CACTVS 3.385C[CH]1CC[CH](N(C1)C(=O)C(=O)Nc2cnc(N)c(c2)C3CC3)c4ccc5scnc5c4
OpenEye OEToolkits 3.1.0.0C[C@H]1CC[C@@H](N(C1)C(=O)C(=O)Nc2cc(c(nc2)N)C3CC3)c4ccc5c(c4)ncs5
OpenEye OEToolkits 3.1.0.0CC1CCC(N(C1)C(=O)C(=O)Nc2cc(c(nc2)N)C3CC3)c4ccc5c(c4)ncs5
CACTVS 3.385C[C@H]1CC[C@@H](N(C1)C(=O)C(=O)Nc2cnc(N)c(c2)C3CC3)c4ccc5scnc5c4
Name:N-(6-amino-5-cyclopropylpyridin-3-yl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-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).