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BioLiP

PDB CCD ID: 768
Number of entries in BioLiP: 1
Chemical formula: C23 H28 Cl2 N4 O2
InChI: InChI=1S/C23H28Cl2N4O2/c24-17-8-9-22(19(25)14-17)31-16-18(30)15-29-21-7-3-2-6-20(21)28(23(29)26)13-12-27-10-4-1-5-11-27/h2-3,6-9,14,18,26,30H,1,4-5,10-13,15-16H2/b26-23+/t18-/m1/s1
InChIKey: QMRFKZWWZBZQKJ-MVXIZWJUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341O[C@@H](COc1ccc(Cl)cc1Cl)CN2C(=N)N(CCN3CCCCC3)c4ccccc24
OpenEye OEToolkits 1.5.0[H]N=C1N(c2ccccc2N1CC(COc3ccc(cc3Cl)Cl)O)CCN4CCCCC4
CACTVS 3.341O[CH](COc1ccc(Cl)cc1Cl)CN2C(=N)N(CCN3CCCCC3)c4ccccc24
ACDLabs 10.04Clc4ccc(OCC(O)CN1c3ccccc3N(C1=[N@H])CCN2CCCCC2)c(Cl)c4
OpenEye OEToolkits 1.5.0[H]/N=C/1\N(c2ccccc2N1C[C@H](COc3ccc(cc3Cl)Cl)O)CCN4CCCCC4
Name:(2R)-1-(2,4-dichlorophenoxy)-3-[(2E)-2-imino-3-(2-piperidin-1-ylethyl)-2,3-dihydro-1H-benzimidazol-1-yl]propan-2-ol;
1-(2,4-dichlorophenoxy)-3-{2-imino-3-[2-(1-piperidinyl)ethyl]-2,3-dihydro-1H-benzimidazol-1-yl}-2-propanol
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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