BioLiP

PDB

BioLiP

PDB CCD ID:

LH6

Number of entries in BioLiP:

Chemical formula:

C17 H20 N2 O2

InChI:

InChI=1S/C17H20N2O2/c1-11(2)7-8-12-5-4-6-14-16(12)13(10-19-14)9-15(18-3)17(20)21/h4-8,10,15,18-19H,1,9H2,2-3H3,(H,20,21)/b8-7+/t15-/m0/s1

InChIKey:

SSFGPAKLEHOKFT-KIUWMYQTSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=C)/C=C/c1cccc2c1c(c[nH]2)C[C@@H](C(=O)O)NC
CACTVS 3.385	CN[CH](Cc1c[nH]c2cccc(C=CC(C)=C)c12)C(O)=O
OpenEye OEToolkits 2.0.7	CC(=C)C=Cc1cccc2c1c(c[nH]2)CC(C(=O)O)NC
CACTVS 3.385	CN[C@@H](Cc1c[nH]c2cccc(/C=C/C(C)=C)c12)C(O)=O

Name:

(2~{S})-2-(methylamino)-3-[4-[(1~{E})-3-methylbuta-1,3-dienyl]-1~{H}-indol-3-yl]propanoic acid

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).