SEQ2FUN

BioLiP

PDB CCD ID: A1B7E
Number of entries in BioLiP: 2
Chemical formula: C20 H28 N4 O S2
InChI: InChI=1S/C20H28N4OS2/c1-2-17(16-11-7-4-8-12-16)22-19-23-24-20(27-19)26-14-18(25)21-13-15-9-5-3-6-10-15/h4,7-8,11-12,15,17H,2-3,5-6,9-10,13-14H2,1H3,(H,21,25)(H,22,23)/t17-/m1/s1
InChIKey: HTAOPHYTYWYDAU-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CCC(c1ccccc1)Nc2nnc(s2)SCC(=O)NCC3CCCCC3
ACDLabs 14.52O=C(CSc1nnc(NC(CC)c2ccccc2)s1)NCC1CCCCC1
CACTVS 3.385CC[CH](Nc1sc(SCC(=O)NCC2CCCCC2)nn1)c3ccccc3
OpenEye OEToolkits 3.1.0.0CC[C@H](c1ccccc1)Nc2nnc(s2)SCC(=O)NCC3CCCCC3
CACTVS 3.385CC[C@@H](Nc1sc(SCC(=O)NCC2CCCCC2)nn1)c3ccccc3
Name:N-(cyclohexylmethyl)-2-[(5-{[(1R)-1-phenylpropyl]amino}-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
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).