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BioLiP

PDB CCD ID: LFD
Number of entries in BioLiP: 2
Chemical formula: C28 H25 Cl4 N5 O2
InChI: InChI=1S/C28H25Cl4N5O2/c29-19-1-7-23(25(31)15-19)27(17-35-10-9-33-18-35)39-28(38)34-20-2-4-21(5-3-20)36-11-13-37(14-12-36)22-6-8-24(30)26(32)16-22/h1-10,15-16,18,27H,11-14,17H2,(H,34,38)/t27-/m0/s1
InChIKey: RKYWJGOKHMLHHS-MHZLTWQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1NC(=O)OC(Cn2ccnc2)c3ccc(cc3Cl)Cl)N4CCN(CC4)c5ccc(c(c5)Cl)Cl
CACTVS 3.385Clc1ccc([C@H](Cn2ccnc2)OC(=O)Nc3ccc(cc3)N4CCN(CC4)c5ccc(Cl)c(Cl)c5)c(Cl)c1
ACDLabs 12.01Clc1ccc(cc1Cl)N5CCN(c2ccc(cc2)NC(=O)OC(c3ccc(Cl)cc3Cl)Cn4ccnc4)CC5
OpenEye OEToolkits 1.7.6c1cc(ccc1NC(=O)O[C@@H](Cn2ccnc2)c3ccc(cc3Cl)Cl)N4CCN(CC4)c5ccc(c(c5)Cl)Cl
CACTVS 3.385Clc1ccc([CH](Cn2ccnc2)OC(=O)Nc3ccc(cc3)N4CCN(CC4)c5ccc(Cl)c(Cl)c5)c(Cl)c1
Name:(1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl {4-[4-(3,4-dichlorophenyl)piperazin-1-yl]phenyl}carbamate
ChEMBL: CHEMBL3318325
ZINC: ZINC000098209109
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)(download the PDF file).
  • 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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