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BioLiP

PDB CCD ID: I29
Number of entries in BioLiP: 1
Chemical formula: C27 H34 Cl2 N4 O3 S
InChI: InChI=1S/C27H34Cl2N4O3S/c1-20-30-26(2,21-6-10-23(28)11-7-21)27(3,22-8-12-24(29)13-9-22)33(20)25(34)32-17-15-31(16-18-32)14-5-19-37(4,35)36/h6-13H,5,14-19H2,1-4H3/t26-,27+/m0/s1
InChIKey: MCLBNCWBALNIBY-RRPNLBNLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC1=N[C@@](C)(c2ccc(Cl)cc2)[C@](C)(N1C(=O)N3CCN(CCC[S](C)(=O)=O)CC3)c4ccc(Cl)cc4
OpenEye OEToolkits 1.7.6CC1=N[C@@]([C@@](N1C(=O)N2CCN(CC2)CCCS(=O)(=O)C)(C)c3ccc(cc3)Cl)(C)c4ccc(cc4)Cl
CACTVS 3.370CC1=N[C](C)(c2ccc(Cl)cc2)[C](C)(N1C(=O)N3CCN(CCC[S](C)(=O)=O)CC3)c4ccc(Cl)cc4
ACDLabs 12.01O=C(N1CCN(CCCS(=O)(=O)C)CC1)N4C(=NC(c2ccc(Cl)cc2)(C4(c3ccc(Cl)cc3)C)C)C
OpenEye OEToolkits 1.7.6CC1=NC(C(N1C(=O)N2CCN(CC2)CCCS(=O)(=O)C)(C)c3ccc(cc3)Cl)(C)c4ccc(cc4)Cl
Name:[(4S,5R)-4,5-bis(4-chlorophenyl)-2,4,5-trimethyl-4,5-dihydro-1H-imidazol-1-yl]{4-[3-(methylsulfonyl)propyl]piperazin-1-yl}methanone
ChEMBL: CHEMBL2407613
ZINC: ZINC000096916553
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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