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BioLiP

PDB CCD ID: 3X4
Number of entries in BioLiP: 1
Chemical formula: C20 H26 N4 O6
InChI: InChI=1S/C20H26N4O6/c1-20(2,19(30)22-10-6-5-9-14(21)18(28)29)23-15(25)11-24-16(26)12-7-3-4-8-13(12)17(24)27/h3-4,7-8,14H,5-6,9-11,21H2,1-2H3,(H,22,30)(H,23,25)(H,28,29)/t14-/m1/s1
InChIKey: HSKHXKLBWCBTSW-CQSZACIVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(NC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)NCCCC[C@@H](N)C(O)=O
ACDLabs 12.01C(C(NCCCCC(C(O)=O)N)=O)(NC(=O)CN2C(=O)c1ccccc1C2=O)(C)C
OpenEye OEToolkits 1.9.2CC(C)(C(=O)NCCCC[C@H](C(=O)O)N)NC(=O)CN1C(=O)c2ccccc2C1=O
CACTVS 3.385CC(C)(NC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)NCCCC[CH](N)C(O)=O
OpenEye OEToolkits 1.9.2CC(C)(C(=O)NCCCCC(C(=O)O)N)NC(=O)CN1C(=O)c2ccccc2C1=O
Name:N~6~-{N-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]-2-methyl-D-alanyl}-D-lysine
ZINC: ZINC000263620531
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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