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BioLiP Library

PDB CCD ID: YP1
Number of entries in BioLiP: 8
Chemical formula: C24 H25 Cl N2 O2
InChI: InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1
InChIKey: PZUJQWHTIRWCID-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(Cc1ccc2ccccc2c1)NCC(COc3cccc(c3C#N)Cl)O
ACDLabs 12.01N#Cc1c(cccc1Cl)OCC(O)CNC(C)(C)Cc1cc2ccccc2cc1
OpenEye OEToolkits 2.0.7CC(C)(Cc1ccc2ccccc2c1)NC[C@H](COc3cccc(c3C#N)Cl)O
CACTVS 3.385CC(C)(Cc1ccc2ccccc2c1)NC[CH](O)COc3cccc(Cl)c3C#N
CACTVS 3.385CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc3cccc(Cl)c3C#N
Name:2-chloro-6-[(2R)-2-hydroxy-3-{[2-methyl-1-(naphthalen-2-yl)propan-2-yl]amino}propoxy]benzonitrile
ChEMBL: CHEMBL180672
DrugBank: DB05695
ZINC: ZINC000003975668
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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