BioLiP

PDB

BioLiP

PDB CCD ID:

54C

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 1.9.2	CC(C)([C@@H]1CO1)n2cc(c3c2cccc3)[C@H]([C@@H](C(=O)O)N)O
ACDLabs 12.01	C(C(=O)O)(N)C(c1cn(c2c1cccc2)C(C)(C)C3CO3)O
CACTVS 3.385	CC(C)([C@@H]1CO1)n2cc([C@@H](O)[C@H](N)C(O)=O)c3ccccc23
CACTVS 3.385	CC(C)([CH]1CO1)n2cc([CH](O)[CH](N)C(O)=O)c3ccccc23
OpenEye OEToolkits 1.9.2	CC(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, 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).