BioLiP

PDB

BioLiP

PDB CCD ID:

A1I49

Number of entries in BioLiP:

Chemical formula:

C10 H22 N2 O4

InChI:

InChI=1S/C10H22N2O4/c1-6(2)4-9(12)10(14,15)16-7(3)8(11)5-13/h5-9,14-15H,4,11-12H2,1-3H3/t7-,8-,9+/m1/s1

InChIKey:

OBXNEJJANQXHKE-HLTSFMKQSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@H]([C@@H](C=O)N)OC([C@H](CC(C)C)N)(O)O
OpenEye OEToolkits 2.0.7	CC(C)CC(C(O)(O)OC(C)C(C=O)N)N
CACTVS 3.385	CC(C)C[C@H](N)C(O)(O)O[C@H](C)[C@H](N)C=O
CACTVS 3.385	CC(C)C[CH](N)C(O)(O)O[CH](C)[CH](N)C=O

Name:

(2~{S},3~{R})-2-azanyl-3-[(2~{S})-2-azanyl-4-methyl-1,1-bis(oxidanyl)pentoxy]butanal

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).