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BioLiP

PDB CCD ID: EZJ
Number of entries in BioLiP: 2
Chemical formula: C27 H27 Cl2 N3 O2
InChI: InChI=1S/C27H27Cl2N3O2/c28-20-13-19(14-21(29)15-20)25(17-33)34-24-11-6-12-32(27(24)18-7-2-1-3-8-18)16-26-30-22-9-4-5-10-23(22)31-26/h1-5,7-10,13-15,24-25,27,33H,6,11-12,16-17H2,(H,30,31)/t24-,25-,27-/m0/s1
InChIKey: BBVDAZWVTVADSO-KLJDGLGGSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1cc(cc(Cl)c1)C(CO)OC1CCCN(Cc2[NH]c3ccccc3n2)C1c1ccccc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@H]2[C@H](CCCN2Cc3[nH]c4ccccc4n3)O[C@@H](CO)c5cc(cc(c5)Cl)Cl
CACTVS 3.385OC[CH](O[CH]1CCCN(Cc2[nH]c3ccccc3n2)[CH]1c4ccccc4)c5cc(Cl)cc(Cl)c5
CACTVS 3.385OC[C@H](O[C@H]1CCCN(Cc2[nH]c3ccccc3n2)[C@H]1c4ccccc4)c5cc(Cl)cc(Cl)c5
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2C(CCCN2Cc3[nH]c4ccccc4n3)OC(CO)c5cc(cc(c5)Cl)Cl
Name:(2R)-2-({(2S,3S)-1-[(1H-benzimidazol-2-yl)methyl]-2-phenylpiperidin-3-yl}oxy)-2-(3,5-dichlorophenyl)ethan-1-ol
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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