SEQ2FUN

BioLiP

PDB CCD ID: M51
Number of entries in BioLiP: 2
Chemical formula: C22 H30 N6 O S
InChI: InChI=1S/C22H30N6OS/c1-17-13-21(28(24-17)18-5-3-2-4-6-18)26-9-7-25(8-10-26)19-14-20(23-15-19)22(29)27-11-12-30-16-27/h2-6,13,19-20,23H,7-12,14-16H2,1H3/t19-,20-/m0/s1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(N1CCSC1)C5NCC(N4CCN(c3cc(nn3c2ccccc2)C)CC4)C5
OpenEye OEToolkits 1.7.2Cc1cc(n(n1)c2ccccc2)N3CCN(CC3)C4CC(NC4)C(=O)N5CCSC5
OpenEye OEToolkits 1.7.2Cc1cc(n(n1)c2ccccc2)N3CCN(CC3)[C@H]4C[C@H](NC4)C(=O)N5CCSC5
CACTVS 3.370Cc1cc(N2CCN(CC2)[CH]3CN[CH](C3)C(=O)N4CCSC4)n(n1)c5ccccc5
CACTVS 3.370Cc1cc(N2CCN(CC2)[C@@H]3CN[C@@H](C3)C(=O)N4CCSC4)n(n1)c5ccccc5
Name:{(2S,4S)-4-[4-(3-methyl-1-phenyl-1H-pyrazol-5-yl)piperazin-1-yl]pyrrolidin-2-yl}(1,3-thiazolidin-3-yl)methanone;
Teneligliptin
ChEMBL: CHEMBL2147777
DrugBank: DB11950
ZINC: ZINC000036520254
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).