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BioLiP

PDB CCD ID: XEW
Number of entries in BioLiP: 1
Chemical formula: C11 H16 Cl N5
InChI: InChI=1S/C11H16ClN5/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H5,13,14,15,16,17)
InChIKey: SSOLNOMRVKKSON-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1
OpenEye OEToolkits 2.0.7CC(C)NC(=N)NC(=N)Nc1ccc(cc1)Cl
OpenEye OEToolkits 2.0.7[H]/N=C(\Nc1ccc(cc1)Cl)/N/C(=N\[H])/NC(C)C
ACDLabs 12.01Clc1ccc(NC(=N)NC(=N)NC(C)C)cc1
Name:N-(4-chlorophenyl)-N'-(propan-2-yl)triimidodicarbonic diamide
ChEMBL: CHEMBL1377
DrugBank: DB01131
ZINC: ZINC000095452610
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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