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BioLiP

PDB CCD ID: JSZ
Number of entries in BioLiP: 1
Chemical formula: C18 H25 N O5
InChI: InChI=1S/C18H25NO5/c1-5-22-18(21)17-12(4)16-14(7-6-8-15(16)24-17)23-10-13(20)9-19-11(2)3/h6-8,11,13,19-20H,5,9-10H2,1-4H3/t13-/m0/s1
InChIKey: QVJVMNUTCGTBCH-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCOC(=O)c1c(c2c(o1)cccc2OC[C@H](CNC(C)C)O)C
OpenEye OEToolkits 1.7.0CCOC(=O)c1c(c2c(o1)cccc2OCC(CNC(C)C)O)C
ACDLabs 12.01O=C(OCC)c2oc1cccc(OCC(O)CNC(C)C)c1c2C
CACTVS 3.370CCOC(=O)c1oc2cccc(OC[C@@H](O)CNC(C)C)c2c1C
CACTVS 3.370CCOC(=O)c1oc2cccc(OC[CH](O)CNC(C)C)c2c1C
Name:ethyl 4-({(2S)-2-hydroxy-3-[(1-methylethyl)amino]propyl}oxy)-3-methyl-1-benzofuran-2-carboxylate
ChEMBL: CHEMBL1233771
ZINC: ZINC000004008295

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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