SEQ2FUN

BioLiP

PDB CCD ID: 2BB
Number of entries in BioLiP: 2
Chemical formula: C16 H31 N3 O5
InChI: InChI=1S/C16H31N3O5/c1-9(2)8-10(11(20)14(22)18-24)13(21)17-12(16(3,4)5)15(23)19(6)7/h9-12,20,24H,8H2,1-7H3,(H,17,21)(H,18,22)/t10-,11+,12-/m1/s1
InChIKey: USHCFFHZEHRVBD-GRYCIOLGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C)CC(C(C(=O)NO)O)C(=O)NC(C(=O)N(C)C)C(C)(C)C
CACTVS 3.352CC(C)C[CH]([CH](O)C(=O)NO)C(=O)N[CH](C(=O)N(C)C)C(C)(C)C
CACTVS 3.352CC(C)C[C@H]([C@H](O)C(=O)NO)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C
ACDLabs 11.02O=C(NO)C(O)C(C(=O)NC(C(=O)N(C)C)C(C)(C)C)CC(C)C
OpenEye OEToolkits 1.7.0CC(C)C[C@H]([C@@H](C(=O)NO)O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C
Name:(2S,3R)-N~4~-[(1S)-1-(dimethylcarbamoyl)-2,2-dimethylpropyl]-N~1~,2-dihydroxy-3-(2-methylpropyl)butanediamide
ZINC: ZINC000001542962

Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).