BioLiP

PDB

BioLiP

PDB CCD ID:

WRP

Number of entries in BioLiP:

Chemical formula:

C16 H22 N2 O4

InChI:

InChI=1S/C16H22N2O4/c1-9(19)16(2,3)18-8-11(14(20)13(17)15(21)22)10-6-4-5-7-12(10)18/h4-9,13-14,19-20H,17H2,1-3H3,(H,21,22)/t9-,13+,14-/m1/s1

InChIKey:

KBGRLEDLMUJSBM-BIGNPOOSSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)C(N)C(O)c2c1ccccc1n(c2)C(C)(C)C(O)C
OpenEye OEToolkits 1.7.6	CC(C(C)(C)n1cc(c2c1cccc2)C(C(C(=O)O)N)O)O
CACTVS 3.385	C[CH](O)C(C)(C)n1cc([CH](O)[CH](N)C(O)=O)c2ccccc12
CACTVS 3.385	C[C@@H](O)C(C)(C)n1cc([C@@H](O)[C@H](N)C(O)=O)c2ccccc12
OpenEye OEToolkits 1.7.6	C[C@H](C(C)(C)n1cc(c2c1cccc2)[C@H]([C@@H](C(=O)O)N)O)O

Name:

(betaR)-beta-hydroxy-1-[(3R)-3-hydroxy-2-methylbutan-2-yl]-L-tryptophan

ZINC:

ZINC000098209581

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).