SEQ2FUN

BioLiP

PDB CCD ID: ATT
Number of entries in BioLiP: 1
Chemical formula: C13 H15 N5 O2 S2
InChI: InChI=1S/C13H15N5O2S2/c1-14-10(19)9(7-8-5-3-2-4-6-8)15-11(20)16-12-17-18-13(21)22-12/h2-6,9H,7H2,1H3,(H,14,19)(H,18,21)(H2,15,16,17,20)/t9-/m0/s1
InChIKey: RKWXKADYTDWZIJ-VIFPVBQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CNC(=O)C(Cc1ccccc1)NC(=O)Nc2nnc(s2)S
CACTVS 3.341CNC(=O)[C@H](Cc1ccccc1)NC(=O)Nc2sc(S)nn2
OpenEye OEToolkits 1.5.0CNC(=O)[C@H](Cc1ccccc1)NC(=O)Nc2nnc(s2)S
CACTVS 3.341CNC(=O)[CH](Cc1ccccc1)NC(=O)Nc2sc(S)nn2
ACDLabs 10.04O=C(Nc1nnc(S)s1)NC(C(=O)NC)Cc2ccccc2
Name:2-[3-(5-MERCAPTO-[1,3,4]THIADIAZOL-2-YL)-UREIDO]-N-METHYL-3-PHENYL-PROPIONAMIDE
ChEMBL: CHEMBL249847
DrugBank: DB07390
ZINC: ZINC000006379443
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).