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BioLiP

PDB CCD ID: 35K
Number of entries in BioLiP: 3
Chemical formula: C12 H13 N3 O4
InChI: InChI=1S/C12H13N3O4/c13-7(12(18)19)3-1-6-2-4-8-9(5-6)15-11(17)10(16)14-8/h2,4-5,7H,1,3,13H2,(H,14,16)(H,15,17)(H,18,19)/t7-/m0/s1
InChIKey: HOBORVHHDCBXLX-ZETCQYMHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[CH](CCc1ccc2NC(=O)C(=O)Nc2c1)C(O)=O
ACDLabs 12.01O=C(O)C(N)CCc1ccc2c(c1)NC(=O)C(=O)N2
OpenEye OEToolkits 1.7.6c1cc2c(cc1CCC(C(=O)O)N)NC(=O)C(=O)N2
CACTVS 3.385N[C@@H](CCc1ccc2NC(=O)C(=O)Nc2c1)C(O)=O
OpenEye OEToolkits 1.7.6c1cc2c(cc1CC[C@@H](C(=O)O)N)NC(=O)C(=O)N2
Name:(2S)-2-amino-4-(2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-6-yl)butanoic acid
ChEMBL: CHEMBL5177751
ZINC: ZINC000263620519
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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