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BioLiP

PDB CCD ID: 4DI
Number of entries in BioLiP: 1
Chemical formula: C7 H17 N3 S
InChI: InChI=1S/C7H17N3S/c1-10(2)5-3-4-6-11-7(8)9/h3-6H2,1-2H3,(H3,8,9)
InChIKey: UFYJLJINUGVUHO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]/N=C(\N)/SCCCCN(C)C
OpenEye OEToolkits 1.5.0[H]N=C(N)SCCCCN(C)C
CACTVS 3.341CN(C)CCCCSC(N)=N
ACDLabs 10.04[N@H]=C(SCCCCN(C)C)N
Name:4-(DIMETHYLAMINO)BUTYL IMIDOTHIOCARBAMATE;
SKF-91488;
4-(-DIMETHYLAMINO)BUTYL ESTER 4(-N,N-DIMETHYLAMINO)BUTYLISOTHIOUREA
ChEMBL: CHEMBL1230270
DrugBank: DB07106
ZINC: ZINC000029747245
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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