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BioLiP

PDB CCD ID: QRG
Number of entries in BioLiP: 1
Chemical formula: C11 H18 N2 O6 S
InChI: InChI=1S/C11H18N2O6S/c1-6(14)12-8(5-9(15)16)10(17)13-7(11(18)19)3-4-20-2/h7-8H,3-5H2,1-2H3,(H,12,14)(H,13,17)(H,15,16)(H,18,19)/t7-,8-/m0/s1
InChIKey: FGMUBJQYXOPMHD-YUMQZZPRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CSCC[C@H](NC(=O)[C@H](CC(O)=O)NC(C)=O)C(O)=O
CACTVS 3.370CSCC[CH](NC(=O)[CH](CC(O)=O)NC(C)=O)C(O)=O
ACDLabs 12.01O=C(NC(C(=O)O)CCSC)C(NC(=O)C)CC(=O)O
OpenEye OEToolkits 1.7.2CC(=O)NC(CC(=O)O)C(=O)NC(CCSC)C(=O)O
OpenEye OEToolkits 1.7.2CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)O
Name:N-acetyl-L-alpha-aspartyl-L-methionine
ChEMBL: CHEMBL1927823
ZINC: ZINC000073199480
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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