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BioLiP

PDB CCD ID: 3EH
Number of entries in BioLiP: 1
Chemical formula: C26 H34 N4 O5 S
InChI: InChI=1S/C26H34N4O5S/c1-5-29(6-2)13-8-14-35-25(31)27-21-10-7-9-19(15-21)17-30-26(32)36-18-22(28-30)20-11-12-23(33-3)24(16-20)34-4/h7,9-12,15-16H,5-6,8,13-14,17-18H2,1-4H3,(H,27,31)
InChIKey: WVYHFPSGWCCXMO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCN(CC)CCCOC(=O)Nc1cccc(c1)CN2C(=O)SCC(=N2)c3ccc(c(c3)OC)OC
ACDLabs 12.01O=C(OCCCN(CC)CC)Nc1cccc(c1)CN3N=C(c2cc(OC)c(OC)cc2)CSC3=O
CACTVS 3.385CCN(CC)CCCOC(=O)Nc1cccc(CN2N=C(CSC2=O)c3ccc(OC)c(OC)c3)c1
Name:3-(diethylamino)propyl (3-{[5-(3,4-dimethoxyphenyl)-2-oxo-2H-1,3,4-thiadiazin-3(6H)-yl]methyl}phenyl)carbamate
ChEMBL: CHEMBL3402741
ZINC: ZINC000139452556
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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