BioLiP

PDB

BioLiP

PDB CCD ID:

ZYZ

Number of entries in BioLiP:

Chemical formula:

C16 H23 N O6 Se

InChI:

InChI=1S/C16H23NO6Se/c1-16(2,3)23-15(19)17-13(14(18)22-4)9-11-5-7-12(8-6-11)10-24(20)21/h5-8,13H,9-10H2,1-4H3,(H,17,19)(H,20,21)/t13-/m0/s1

InChIKey:

CEUSGDKNGCAEAX-ZDUSSCGKSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(OC(C)(C)C)NC(C(=O)OC)Cc1ccc(cc1)C[Se](=O)O
OpenEye OEToolkits 1.5.0	CC(C)(C)OC(=O)N[C@@H](Cc1ccc(cc1)C[Se](=O)O)C(=O)OC
CACTVS 3.341	COC(=O)[C@H](Cc1ccc(C[Se](O)=O)cc1)NC(=O)OC(C)(C)C
OpenEye OEToolkits 1.5.0	CC(C)(C)OC(=O)NC(Cc1ccc(cc1)C[Se](=O)O)C(=O)OC
CACTVS 3.341	COC(=O)[CH](Cc1ccc(C[Se](O)=O)cc1)NC(=O)OC(C)(C)C

Name:

(4-{(2S)-2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxopropyl}phenyl)methaneseleninic acid

DrugBank:

DB08783

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).