BioLiP

PDB

BioLiP

PDB CCD ID:

A1I48

Number of entries in BioLiP:

Chemical formula:

C10 H22 N2 O4

InChI:

InChI=1S/C10H22N2O4/c1-5(2)4-7(11)10(15)16-6(3)8(12)9(13)14/h5-8,10,15H,4,11-12H2,1-3H3,(H,13,14)/t6-,7+,8+,10-/m1/s1

InChIKey:

KVYIFEDJIVJVJK-CHIQAWFVSA-N

SMILES:

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

Name:

(2~{S},3~{R})-2-azanyl-3-[(1~{R},2~{S})-2-azanyl-4-methyl-1-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).