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BioLiP

PDB CCD ID: I31
Number of entries in BioLiP: 1
Chemical formula: C29 H32 Cl2 N2 O
InChI: InChI=1S/C29H32Cl2N2O/c1-7-34-25-18-21(27(2,3)4)12-17-24(25)26-32-28(5,19-8-13-22(30)14-9-19)29(6,33-26)20-10-15-23(31)16-11-20/h8-18H,7H2,1-6H3,(H,32,33)/t28-,29+
InChIKey: OOVOROVEJRZNDO-ISILISOKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCOc1cc(ccc1C2=NC(C(N2)(C)c3ccc(cc3)Cl)(C)c4ccc(cc4)Cl)C(C)(C)C
CACTVS 3.370CCOc1cc(ccc1C2=N[C](C)(c3ccc(Cl)cc3)[C](C)(N2)c4ccc(Cl)cc4)C(C)(C)C
CACTVS 3.370CCOc1cc(ccc1C2=N[C@@](C)(c3ccc(Cl)cc3)[C@](C)(N2)c4ccc(Cl)cc4)C(C)(C)C
ACDLabs 12.01Clc1ccc(cc1)C4(N=C(c2ccc(cc2OCC)C(C)(C)C)NC4(c3ccc(Cl)cc3)C)C
OpenEye OEToolkits 1.7.6CCOc1cc(ccc1C2=N[C@@]([C@@](N2)(C)c3ccc(cc3)Cl)(C)c4ccc(cc4)Cl)C(C)(C)C
Name:(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazole
ChEMBL: CHEMBL2407612
ZINC: ZINC000085221436
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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