BioLiP

PDB

BioLiP

PDB CCD ID:

9U6

Number of entries in BioLiP:

Chemical formula:

C13 H18 N2 O4 Se

InChI:

InChI=1S/C13H18N2O4Se/c14-11(12(16)17)9-20-7-6-15-13(18)19-8-10-4-2-1-3-5-10/h1-5,11H,6-9,14H2,(H,15,18)(H,16,17)/t11-/m0/s1

InChIKey:

JNNNCAOHWXXURB-NSHDSACASA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[CH](C[Se]CCNC(=O)OCc1ccccc1)C(O)=O
CACTVS 3.385	N[C@@H](C[Se]CCNC(=O)OCc1ccccc1)C(O)=O
OpenEye OEToolkits 2.0.6	c1ccc(cc1)COC(=O)NCC[Se]CC(C(=O)O)N
ACDLabs 12.01	c1(COC(=O)NCC[Se]CC(C(O)=O)N)ccccc1
OpenEye OEToolkits 2.0.6	c1ccc(cc1)COC(=O)NCC[Se]C[C@@H](C(=O)O)N

Name:

3-[(2-{[(benzyloxy)carbonyl]amino}ethyl)selanyl]-L-alanine

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).