BioLiP

PDB

BioLiP

PDB CCD ID:

A1I67

Number of entries in BioLiP:

Chemical formula:

C13 H26 N2 O5

InChI:

InChI=1S/C13H26N2O5/c1-7(2)5-9(14)13(19)12(4,18)6-15-10(11(16)17)8(3)20-13/h7-10,15,18-19H,5-6,14H2,1-4H3,(H,16,17)/t8-,9+,10+,12-,13+/m1/s1

InChIKey:

WRFMPGAQIMAYEQ-XYNYFCMSSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)C[C@H](N)[C@]1(O)O[C@H](C)[C@H](NC[C@@]1(C)O)C(O)=O
OpenEye OEToolkits 2.0.7	CC1C(NCC(C(O1)(C(CC(C)C)N)O)(C)O)C(=O)O
CACTVS 3.385	CC(C)C[CH](N)[C]1(O)O[CH](C)[CH](NC[C]1(C)O)C(O)=O
OpenEye OEToolkits 2.0.7	C[C@@H]1[C@H](NC[C@@]([C@@](O1)([C@H](CC(C)C)N)O)(C)O)C(=O)O

Name:

(2~{R},3~{S},6~{R},7~{S})-7-[(1~{S})-1-azanyl-3-methyl-butyl]-2,6-dimethyl-6,7-bis(oxidanyl)-1,4-oxazepane-3-carbaldehyde

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).