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BioLiP

PDB CCD ID: 48L
Number of entries in BioLiP: 1
Chemical formula: C30 H29 Br Cl F N4 O4
InChI: InChI=1S/C30H29BrClFN4O4/c1-17(2)41-25-15-21(40-3)9-10-22(25)29-35-27(23-14-19(31)6-11-24(23)33)28(18-4-7-20(32)8-5-18)37(29)30(39)36-13-12-34-26(38)16-36/h4-11,14-15,17,27-28H,12-13,16H2,1-3H3,(H,34,38)/t27-,28+/m0/s1
InChIKey: HYPWYUYQMBEAQR-WUFINQPMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(c(OC(C)C)c1)C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3)c4ccc(Cl)cc4)c5cc(Br)ccc5F
OpenEye OEToolkits 1.7.6CC(C)Oc1cc(ccc1C2=NC(C(N2C(=O)N3CCNC(=O)C3)c4ccc(cc4)Cl)c5cc(ccc5F)Br)OC
OpenEye OEToolkits 1.7.6CC(C)Oc1cc(ccc1C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3)c4ccc(cc4)Cl)c5cc(ccc5F)Br)OC
CACTVS 3.385COc1ccc(c(OC(C)C)c1)C2=N[CH]([CH](N2C(=O)N3CCNC(=O)C3)c4ccc(Cl)cc4)c5cc(Br)ccc5F
ACDLabs 12.01N4=C(c1ccc(cc1OC(C)C)OC)N(C(N2CCNC(=O)C2)=O)C(c3ccc(cc3)Cl)C4c5cc(ccc5F)Br
Name:4-({(4S,5R)-4-(5-bromo-2-fluorophenyl)-5-(4-chlorophenyl)-2-[4-methoxy-2-(propan-2-yloxy)phenyl]-4,5-dihydro-1H-imidazol-1-yl}carbonyl)piperazin-2-one
ZINC: ZINC000263620538
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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