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BioLiP

PDB CCD ID: 2TN
Number of entries in BioLiP: 3
Chemical formula: C14 H22 N2 O3
InChI: InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)/t12-/m1/s1
InChIKey: METKIMKYRPQLGS-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(N)Cc1ccc(OCC(O)CNC(C)C)cc1
OpenEye OEToolkits 1.5.0CC(C)NCC(COc1ccc(cc1)CC(=O)N)O
CACTVS 3.341CC(C)NC[CH](O)COc1ccc(CC(N)=O)cc1
CACTVS 3.341CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1
Name:2-(4-(2-HYDROXY-3-(ISOPROPYLAMINO)PROPOXY)PHENYL)ETHANAMIDE;
ATENOLOL
ChEMBL: CHEMBL1230004
DrugBank: DB06987
ZINC: ZINC000000014007
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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