BioLiP

PDB

BioLiP

PDB CCD ID:

WWB

Number of entries in BioLiP:

Chemical formula:

C16 H20 N2 O2

InChI:

InChI=1S/C16H20N2O2/c1-10(2)3-4-11-5-6-15-13(7-11)12(9-18-15)8-14(17)16(19)20/h3,5-7,9,14,18H,4,8,17H2,1-2H3,(H,19,20)/t14-/m0/s1

InChIKey:

KYRHPEKHQPVXCJ-AWEZNQCLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)=CCc1ccc2[nH]cc(C[CH](N)C(O)=O)c2c1
CACTVS 3.385	CC(C)=CCc1ccc2[nH]cc(C[C@H](N)C(O)=O)c2c1
ACDLabs 12.01	O=C(O)C(N)Cc1c[NH]c2ccc(cc21)C\C=C(/C)C
OpenEye OEToolkits 2.0.7	CC(=CCc1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N)C
OpenEye OEToolkits 2.0.7	CC(=CCc1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N)C

Name:

5-(3-methylbut-2-en-1-yl)-L-tryptophan

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).