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BioLiP

PDB CCD ID: IMZ
Number of entries in BioLiP: 6
Chemical formula: C31 H34 Br2 N4 O4
InChI: InChI=1S/C31H34Br2N4O4/c1-3-41-27-20-25(40-2)12-13-26(27)30-34-28(21-4-8-23(32)9-5-21)29(22-6-10-24(33)11-7-22)37(30)31(39)36-16-14-35(15-17-36)18-19-38/h4-13,20,28-29,38H,3,14-19H2,1-2H3/t28-,29+/m0/s1
InChIKey: PVRYEWOXWGDQHA-URLMMPGGSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Brc1ccc(cc1)C5N=C(c2ccc(OC)cc2OCC)N(C(=O)N3CCN(CCO)CC3)C5c4ccc(Br)cc4
OpenEye OEToolkits 1.5.0CCOc1cc(ccc1C2=NC(C(N2C(=O)N3CCN(CC3)CCO)c4ccc(cc4)Br)c5ccc(cc5)Br)OC
OpenEye OEToolkits 1.5.0CCOc1cc(ccc1C2=N[C@H]([C@H](N2C(=O)N3CCN(CC3)CCO)c4ccc(cc4)Br)c5ccc(cc5)Br)OC
CACTVS 3.341CCOc1cc(OC)ccc1C2=N[C@H]([C@H](N2C(=O)N3CCN(CCO)CC3)c4ccc(Br)cc4)c5ccc(Br)cc5
CACTVS 3.341CCOc1cc(OC)ccc1C2=N[CH]([CH](N2C(=O)N3CCN(CCO)CC3)c4ccc(Br)cc4)c5ccc(Br)cc5
Name:CIS-[4,5-BIS-(4-BROMOPHENYL)-2-(2-ETHOXY-4-METHOXYPHENYL)-4,5-DIHYDROIMIDAZOL-1-YL]-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]METHANONE
ChEMBL: CHEMBL407632
DrugBank: DB02872
ZINC: ZINC000028467964
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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