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BioLiP

PDB CCD ID: BDO
Number of entries in BioLiP: 2
Chemical formula: C15 H20 Cl N3 O
InChI: InChI=1S/C15H20ClN3O/c1-10(2)8-15(3)13(20)19(14(17)18-15)9-11-5-4-6-12(16)7-11/h4-7,10H,8-9H2,1-3H3,(H2,17,18)/t15-/m1/s1
InChIKey: SMHLWQCDIJPLEC-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CC(C)C[C]1(C)NC(=N)N(Cc2cccc(Cl)c2)C1=O
OpenEye OEToolkits 1.7.0[H]/N=C\1/N[C@](C(=O)N1Cc2cccc(c2)Cl)(C)CC(C)C
CACTVS 3.352CC(C)C[C@@]1(C)NC(=N)N(Cc2cccc(Cl)c2)C1=O
OpenEye OEToolkits 1.7.0CC(C)CC1(C(=O)N(C(=N)N1)Cc2cccc(c2)Cl)C
Name:(2Z,5R)-3-(3-chlorobenzyl)-2-imino-5-methyl-5-(2-methylpropyl)imidazolidin-4-one
ZINC: ZINC000045245449
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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