BioLiP

PDB

BioLiP

PDB CCD ID:

UQW

Number of entries in BioLiP:

Chemical formula:

C17 H20 N2 O3

InChI:

InChI=1S/C17H20N2O3/c1-3-15(22-16(20)4-2)17(21)18-10-9-12-11-19-14-8-6-5-7-13(12)14/h4-8,11,15,19H,2-3,9-10H2,1H3,(H,18,21)/t15-/m1/s1

InChIKey:

UWYXREXKBLOKIU-OAHLLOKOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC[C@H](C(=O)NCCc1c[nH]c2c1cccc2)OC(=O)C=C
CACTVS 3.385	CC[C@@H](OC(=O)C=C)C(=O)NCCc1c[nH]c2ccccc12
OpenEye OEToolkits 2.0.7	CCC(C(=O)NCCc1c[nH]c2c1cccc2)OC(=O)C=C
CACTVS 3.385	CC[CH](OC(=O)C=C)C(=O)NCCc1c[nH]c2ccccc12

Name:

[(2R)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxidanylidene-butan-2-yl] prop-2-enoate;
[(2~{R})-1-[2-(1~{H}-indol-3-yl)ethylamino]-1-oxidanylidene-butan-2-yl] prop-2-enoate

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).