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BioLiP

PDB CCD ID: 4BQ
Number of entries in BioLiP: 1
Chemical formula: C18 H20 N2 O4
InChI: InChI=1S/C18H20N2O4/c19-16(18(22)23)10-11-17(21)20-14-6-8-15(9-7-14)24-12-13-4-2-1-3-5-13/h1-9,16H,10-12,19H2,(H,20,21)(H,22,23)/t16-/m0/s1
InChIKey: BYSBXIPCDJNEBG-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)COc2ccc(cc2)NC(=O)CCC(C(=O)O)N
CACTVS 3.341N[C@@H](CCC(=O)Nc1ccc(OCc2ccccc2)cc1)C(O)=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)COc2ccc(cc2)NC(=O)CC[C@@H](C(=O)O)N
ACDLabs 10.04O=C(O)C(N)CCC(=O)Nc2ccc(OCc1ccccc1)cc2
CACTVS 3.341N[CH](CCC(=O)Nc1ccc(OCc2ccccc2)cc1)C(O)=O
Name:(2S)-2-amino-5-oxo-5-[(4-phenylmethoxyphenyl)amino]pentanoic acid;
N-[4-(phenylmethoxy)phenyl]-L-glutamine
ChEMBL: CHEMBL478381
DrugBank: DB07102
ZINC: ZINC000024975367
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)(download the PDF file).
  • 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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