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BioLiP Library

PDB CCD ID: A54
Number of entries in BioLiP: 2
Chemical formula: C16 H15 Cl N2 O
InChI: InChI=1S/C16H15ClN2O/c17-14-7-6-13(11-19)16(10-14)20-15(8-9-18)12-4-2-1-3-5-12/h1-7,10,15H,8-9,18H2/t15-/m1/s1
InChIKey: GPCXUXJZOSOVLY-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352NCC[CH](Oc1cc(Cl)ccc1C#N)c2ccccc2
OpenEye OEToolkits 1.6.1c1ccc(cc1)C(CCN)Oc2cc(ccc2C#N)Cl
OpenEye OEToolkits 1.6.1c1ccc(cc1)[C@@H](CCN)Oc2cc(ccc2C#N)Cl
CACTVS 3.352NCC[C@@H](Oc1cc(Cl)ccc1C#N)c2ccccc2
Name:2-[(1R)-3-amino-1-phenyl-propoxy]-4-chloro-benzonitrile;
AR-C141954
ChEMBL: CHEMBL1738761
ZINC: ZINC000066166913
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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