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BioLiP

PDB CCD ID: H98
Number of entries in BioLiP: 5
Chemical formula: C19 H24 N2 O4
InChI: InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/t13-,19+/m1/s1
InChIKey: BPZSYCZIITTYBL-YJYMSZOUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(Cc1ccc(cc1)OC)NCC(c2ccc(c(c2)NC=O)O)O
OpenEye OEToolkits 2.0.6C[C@H](Cc1ccc(cc1)OC)NC[C@@H](c2ccc(c(c2)NC=O)O)O
CACTVS 3.385COc1ccc(C[CH](C)NC[CH](O)c2ccc(O)c(NC=O)c2)cc1
CACTVS 3.385COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1
Name:~{N}-[5-[(1~{R})-2-[[(2~{R})-1-(4-methoxyphenyl)propan-2-yl]amino]-1-oxidanyl-ethyl]-2-oxidanyl-phenyl]methanamide
ChEMBL: CHEMBL1363
DrugBank: DB01274
ZINC: ZINC000002599970
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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