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BioLiP

PDB CCD ID: 4BU
Number of entries in BioLiP: 1
Chemical formula: C19 H22 N2 O5
InChI: InChI=1S/C19H22N2O5/c20-16(19(24)25)10-11-18(23)21-14-6-8-15(9-7-14)26-12-17(22)13-4-2-1-3-5-13/h1-9,16-17,22H,10-12,20H2,(H,21,23)(H,24,25)/t16-,17+/m0/s1
InChIKey: HHPPMARBWOSMFL-DLBZAZTESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(COc2ccc(cc2)NC(=O)CCC(C(=O)O)N)O
OpenEye OEToolkits 1.5.0c1ccc(cc1)[C@@H](COc2ccc(cc2)NC(=O)CC[C@@H](C(=O)O)N)O
CACTVS 3.341N[CH](CCC(=O)Nc1ccc(OC[CH](O)c2ccccc2)cc1)C(O)=O
CACTVS 3.341N[C@@H](CCC(=O)Nc1ccc(OC[C@@H](O)c2ccccc2)cc1)C(O)=O
ACDLabs 10.04O=C(O)C(N)CCC(=O)Nc2ccc(OCC(O)c1ccccc1)cc2
Name:(2S)-2-amino-5-[[4-[(2S)-2-hydroxy-2-phenyl-ethoxy]phenyl]amino]-5-oxo-pentanoic acid
ZINC: ZINC000039086029
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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