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BioLiP

PDB CCD ID: BDJ
Number of entries in BioLiP: 1
Chemical formula: C12 H14 Cl N3 O
InChI: InChI=1S/C12H14ClN3O/c1-12(2)10(17)16(11(14)15-12)7-8-4-3-5-9(13)6-8/h3-6H,7H2,1-2H3,(H2,14,15)
InChIKey: NFQQEWLVDJRZJJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CC1(C)NC(=N)N(Cc2cccc(Cl)c2)C1=O
OpenEye OEToolkits 1.7.0CC1(C(=O)N(C(=N)N1)Cc2cccc(c2)Cl)C
OpenEye OEToolkits 1.7.0[H]/N=C\1/NC(C(=O)N1Cc2cccc(c2)Cl)(C)C
Name:(2Z)-3-(3-chlorobenzyl)-2-imino-5,5-dimethylimidazolidin-4-one
ChEMBL: CHEMBL572367
ZINC: ZINC000045283682
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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