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BioLiP

PDB CCD ID: 097
Number of entries in BioLiP: 5
Chemical formula: C15 H29 N3 O5
InChI: InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1
InChIKey: OCSMOTCMPXTDND-OUAUKWLOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1CC(C)CC(C(C(=O)NO)O)C(=O)NC(C(=O)NC)C(C)(C)C
CACTVS 3.352CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C
CACTVS 3.352CNC(=O)[CH](NC(=O)[CH](CC(C)C)[CH](O)C(=O)NO)C(C)(C)C
OpenEye OEToolkits 1.6.1CC(C)C[C@H]([C@@H](C(=O)NO)O)C(=O)N[C@H](C(=O)NC)C(C)(C)C
Name:(2S,3R)-N~4~-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-N~1~,2-dihydroxy-3-(2-methylpropyl)butanediamide;
MARIMASTAT
ChEMBL: CHEMBL279785
DrugBank: DB00786
ZINC: ZINC000001544157
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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