SEQ2FUN

BioLiP

PDB CCD ID: A1B9P
Number of entries in BioLiP: 5
Chemical formula: C23 H25 N5 O2 S2
InChI: InChI=1S/C23H25N5O2S2/c24-10-14-3-1-4-15(9-14)19-11-26-22(32-19)16-12-28(13-16)23(30)18-6-7-20(31-18)27-21(29)17-5-2-8-25-17/h1,3-4,6-7,9,11,16-17,25H,2,5,8,10,12-13,24H2,(H,27,29)/t17-/m0/s1
InChIKey: MRRQDRDTECCGMC-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NCc1cccc(c1)c2sc(nc2)C3CN(C3)C(=O)c4sc(NC(=O)[C@@H]5CCCN5)cc4
OpenEye OEToolkits 3.1.0.0c1cc(cc(c1)c2cnc(s2)C3CN(C3)C(=O)c4ccc(s4)NC(=O)C5CCCN5)CN
OpenEye OEToolkits 3.1.0.0c1cc(cc(c1)c2cnc(s2)C3CN(C3)C(=O)c4ccc(s4)NC(=O)[C@@H]5CCCN5)CN
ACDLabs 14.52O=C(Nc1ccc(s1)C(=O)N1CC(C1)c1ncc(s1)c1cccc(CN)c1)C1CCCN1
CACTVS 3.385NCc1cccc(c1)c2sc(nc2)C3CN(C3)C(=O)c4sc(NC(=O)[CH]5CCCN5)cc4
Name:N-[5-(3-{(5M)-5-[3-(aminomethyl)phenyl]-1,3-thiazol-2-yl}azetidine-1-carbonyl)thiophen-2-yl]-L-prolinamide
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).