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BioLiP

PDB CCD ID: 4BO
Number of entries in BioLiP: 1
Chemical formula: C17 H18 N2 O4
InChI: InChI=1S/C17H18N2O4/c18-15(10-16(20)21)17(22)19-13-6-8-14(9-7-13)23-11-12-4-2-1-3-5-12/h1-9,15H,10-11,18H2,(H,19,22)(H,20,21)/t15-/m0/s1
InChIKey: VTMSXGVEMJOFRJ-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)COc2ccc(cc2)NC(=O)C(CC(=O)O)N
CACTVS 3.341N[C@@H](CC(O)=O)C(=O)Nc1ccc(OCc2ccccc2)cc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)COc2ccc(cc2)NC(=O)[C@H](CC(=O)O)N
ACDLabs 10.04O=C(O)CC(N)C(=O)Nc2ccc(OCc1ccccc1)cc2
CACTVS 3.341N[CH](CC(O)=O)C(=O)Nc1ccc(OCc2ccccc2)cc1
Name:(3S)-3-amino-4-oxo-4-[(4-phenylmethoxyphenyl)amino]butanoic acid
ChEMBL: CHEMBL477307
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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