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BioLiP

PDB CCD ID: 2JF
Number of entries in BioLiP: 0
Chemical formula: C13 H24 N2 O5
InChI: InChI=1S/C13H24N2O5/c1-9(2)6-11(17)13(19)15-5-3-4-12(18)20-8-10(14)7-16/h7,9-11,17H,3-6,8,14H2,1-2H3,(H,15,19)/t10-,11+/m1/s1
InChIKey: GRIOOHXHRRRAIS-MNOVXSKESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)CC(C(=O)NCCCC(=O)OCC(C=O)N)O
CACTVS 3.385CC(C)C[CH](O)C(=O)NCCCC(=O)OC[CH](N)C=O
CACTVS 3.385CC(C)C[C@H](O)C(=O)NCCCC(=O)OC[C@H](N)C=O
ACDLabs 12.01O=CC(N)COC(=O)CCCNC(=O)C(O)CC(C)C
OpenEye OEToolkits 1.7.6CC(C)C[C@@H](C(=O)NCCCC(=O)OC[C@@H](C=O)N)O
Name:(2S)-2-amino-3-oxopropyl 4-{[(2S)-2-hydroxy-4-methylpentanoyl]amino}butanoate
ZINC: ZINC000098208181
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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