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BioLiP

PDB CCD ID: QW7
Number of entries in BioLiP: 1
Chemical formula: C27 H27 Cl2 N3 O
InChI: InChI=1S/C27H27Cl2N3O/c1-17(26-21(28)11-13-25(33-2)27(26)29)32-16-31-23-12-10-18(15-24(23)32)19-7-3-4-8-20(19)22-9-5-6-14-30-22/h3-4,7-8,10-13,15-17,22,30H,5-6,9,14H2,1-2H3/t17-,22-/m1/s1
InChIKey: YFCMSHPEVDOMQA-VGOFRKELSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(Cl)c([CH](C)n2cnc3ccc(cc23)c4ccccc4[CH]5CCCCN5)c1Cl
OpenEye OEToolkits 2.0.7C[C@H](c1c(ccc(c1Cl)OC)Cl)n2cnc3c2cc(cc3)c4ccccc4[C@H]5CCCCN5
CACTVS 3.385COc1ccc(Cl)c([C@@H](C)n2cnc3ccc(cc23)c4ccccc4[C@H]5CCCCN5)c1Cl
OpenEye OEToolkits 2.0.7CC(c1c(ccc(c1Cl)OC)Cl)n2cnc3c2cc(cc3)c4ccccc4C5CCCCN5
ACDLabs 12.01CC(c1c(ccc(c1Cl)OC)Cl)n5cnc4ccc(c3c(C2NCCCC2)cccc3)cc45
Name:1-[(1R)-1-(2,6-dichloro-3-methoxyphenyl)ethyl]-6-{2-[(2R)-piperidin-2-yl]phenyl}-1H-benzimidazole
ChEMBL: CHEMBL5197819
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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