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BioLiP

PDB CCD ID: 54C
Number of entries in BioLiP: 0
Chemical formula: C16 H20 N2 O4
InChI: InChI=1S/C16H20N2O4/c1-16(2,12-8-22-12)18-7-10(14(19)13(17)15(20)21)9-5-3-4-6-11(9)18/h3-7,12-14,19H,8,17H2,1-2H3,(H,20,21)/t12-,13-,14+/m0/s1
InChIKey: RPWCRDPTKUYOFA-MELADBBJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)([C@@H]1CO1)n2cc(c3c2cccc3)[C@H]([C@@H](C(=O)O)N)O
ACDLabs 12.01C(C(=O)O)(N)C(c1cn(c2c1cccc2)C(C)(C)C3CO3)O
CACTVS 3.385CC(C)([C@@H]1CO1)n2cc([C@@H](O)[C@H](N)C(O)=O)c3ccccc23
CACTVS 3.385CC(C)([CH]1CO1)n2cc([CH](O)[CH](N)C(O)=O)c3ccccc23
OpenEye OEToolkits 1.9.2CC(C)(C1CO1)n2cc(c3c2cccc3)C(C(C(=O)O)N)O
Name:(betaR)-beta-hydroxy-1-{2-[(2R)-oxiran-2-yl]propan-2-yl}-L-tryptophan
ZINC: ZINC000198844489
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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