BioLiP

PDB

BioLiP

PDB CCD ID:

A1D7R

Number of entries in BioLiP:

Chemical formula:

C16 H20 N2 O2

InChI:

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

InChIKey:

XPUOGJPNKWDYTE-AWEZNQCLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=CCc1ccc2c(c1)[nH]cc2C[C@@H](C(=O)O)N)C
CACTVS 3.385	CC(C)=CCc1ccc2c(C[C@H](N)C(O)=O)c[nH]c2c1
CACTVS 3.385	CC(C)=CCc1ccc2c(C[CH](N)C(O)=O)c[nH]c2c1
OpenEye OEToolkits 2.0.7	CC(=CCc1ccc2c(c1)[nH]cc2CC(C(=O)O)N)C

Name:

(2~{S})-2-azanyl-3-[6-(3-methylbut-2-enyl)-1~{H}-indol-3-yl]propanoic acid;
6-dimethylallyl-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).