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BioLiP

PDB CCD ID: 3DJ
Number of entries in BioLiP: 4
Chemical formula: C10 H12 N2 O4
InChI: InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)/t6-/m0/s1
InChIKey: VCKPUUFAIGNJHC-LURJTMIESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[CH](CC(=O)c1cccc(O)c1N)C(O)=O
CACTVS 3.385N[C@@H](CC(=O)c1cccc(O)c1N)C(O)=O
OpenEye OEToolkits 1.9.2c1cc(c(c(c1)O)N)C(=O)CC(C(=O)O)N
OpenEye OEToolkits 1.9.2c1cc(c(c(c1)O)N)C(=O)C[C@@H](C(=O)O)N
ACDLabs 12.01O=C(O)C(N)CC(=O)c1cccc(O)c1N
Name:(2S)-2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid
ChEMBL: CHEMBL4071755
ZINC: ZINC000003869266
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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