BioLiP

PDB

BioLiP

PDB CCD ID:

9TX

Number of entries in BioLiP:

Chemical formula:

C16 H20 N2 O4

InChI:

InChI=1S/C16H20N2O4/c1-2-12-6-5-7-13(10-12)11-22-16(21)18-9-4-3-8-14(17)15(19)20/h1,5-7,10,14H,3-4,8-9,11,17H2,(H,18,21)(H,19,20)/t14-/m0/s1

InChIKey:

BSKNEGUYHOBMNA-AWEZNQCLSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1(cc(C#C)ccc1)COC(NCCCCC(C(=O)O)N)=O
OpenEye OEToolkits 2.0.6	C#Cc1cccc(c1)COC(=O)NCCCCC(C(=O)O)N
CACTVS 3.385	N[CH](CCCCNC(=O)OCc1cccc(c1)C#C)C(O)=O
CACTVS 3.385	N[C@@H](CCCCNC(=O)OCc1cccc(c1)C#C)C(O)=O
OpenEye OEToolkits 2.0.6	C#Cc1cccc(c1)COC(=O)NCCCC[C@@H](C(=O)O)N

Name:

N6-{[(3-ethynylphenyl)methoxy]carbonyl}-L-lysine

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).