BioLiP

PDB

BioLiP

PDB CCD ID:

4WM

Number of entries in BioLiP:

Chemical formula:

C16 H31 N O4 Se

InChI:

InChI=1S/C16H31NO4Se/c1-16(2,3)21-15(20)17-12(9-10-14(18)19)11-22-13-7-5-4-6-8-13/h5,7,12-15,17-20H,4,6,8-11H2,1-3H3/t12-,13-,15+/m1/s1

InChIKey:

UREOHWFKMYYNAM-NFAWXSAZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CC(C)(C)O[C@@H](N[C@H](CCC(O)O)C[Se][C@H]1CCCC=C1)O
CACTVS 3.385	CC(C)(C)O[CH](O)N[CH](CCC(O)O)C[Se][CH]1CCCC=C1
ACDLabs 12.01	N(C(O)OC(C)(C)C)C(CCC(O)O)C[Se]C1C=CCCC1
OpenEye OEToolkits 1.9.2	CC(C)(C)OC(NC(CCC(O)O)C[Se]C1CCCC=C1)O
CACTVS 3.385	CC(C)(C)O[C@H](O)N[C@H](CCC(O)O)C[Se][C@H]1CCCC=C1

Name:

(4R)-4-{[(S)-tert-butoxy(hydroxy)methyl]amino}-5-[(1S)-cyclohex-2-en-1-ylselanyl]pentane-1,1-diol

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).