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BioLiP

PDB CCD ID: X3J
Number of entries in BioLiP: 3
Chemical formula: C8 H14 N2 O6
InChI: InChI=1S/C8H14N2O6/c9-1-2-10-5(11)3-8(16,7(14)15)4-6(12)13/h16H,1-4,9H2,(H,10,11)(H,12,13)(H,14,15)/t8-/m0/s1
InChIKey: KQWWDTIPDRWKGZ-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1C(CNC(=O)C[C@](CC(=O)O)(C(=O)O)O)N
ACDLabs 10.04O=C(O)CC(O)(C(=O)O)CC(=O)NCCN
CACTVS 3.352NCCNC(=O)C[C](O)(CC(O)=O)C(O)=O
CACTVS 3.352NCCNC(=O)C[C@](O)(CC(O)=O)C(O)=O
OpenEye OEToolkits 1.6.1C(CNC(=O)CC(CC(=O)O)(C(=O)O)O)N
Name:(2S)-2-{2-[(2-AMINOETHYL)AMINO]-2-OXOETHYL}-2-HYDROXYBUTANEDIOIC ACID;
5,6-DIHYDRO-BENZO[H]CINNOLIN-3-YLAMINE
ZINC: ZINC000064744242
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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