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BioLiP

PDB CCD ID: 01S
Number of entries in BioLiP: 1
Chemical formula: C12 H22 N4 O5
InChI: InChI=1S/C12H22N4O5/c1-6(2)4-8(12(20)16-21)11(19)15-7(3)10(18)14-5-9(13)17/h6-8,21H,4-5H2,1-3H3,(H2,13,17)(H,14,18)(H,15,19)(H,16,20)/t7-,8-/m0/s1
InChIKey: FGSNBBSHVNLDMX-YUMQZZPRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CC(C)C[C@@H](C(=O)NO)C(=O)N[C@H](C)C(=O)NCC(N)=O
CACTVS 3.352CC(C)C[CH](C(=O)NO)C(=O)N[CH](C)C(=O)NCC(N)=O
ACDLabs 10.04O=C(N)CNC(=O)C(NC(=O)C(C(=O)NO)CC(C)C)C
Name:N-[(2R)-2-(hydroxycarbamoyl)-4-methylpentanoyl]-L-alanylglycinamide
ChEMBL: CHEMBL2372437
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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