BioLiP

PDB

BioLiP

PDB CCD ID:

Q68

Number of entries in BioLiP:

Chemical formula:

C18 H33 N5 O4

InChI:

InChI=1S/C18H33N5O4/c1-3-4-5-6-7-19-15-8-16(25)18(27)17(26)14(15)11-23-10-13(21-22-23)9-20-12(2)24/h10,14-19,25-27H,3-9,11H2,1-2H3,(H,20,24)/t14-,15-,16-,17+,18+/m0/s1

InChIKey:

PGXKEXXUFBMCHO-NNPSNHGLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCCCN[CH]1C[CH](O)[CH](O)[CH](O)[CH]1Cn2cc(CNC(C)=O)nn2
CACTVS 3.385	CCCCCCN[C@H]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1Cn2cc(CNC(C)=O)nn2
OpenEye OEToolkits 2.0.7	CCCCCCNC1CC(C(C(C1Cn2cc(nn2)CNC(=O)C)O)O)O
OpenEye OEToolkits 2.0.7	CCCCCCN[C@H]1C[C@@H]([C@H]([C@@H]([C@H]1Cn2cc(nn2)CNC(=O)C)O)O)O

Name:

~{N}-[[1-[[(1~{S},2~{R},3~{R},4~{S},6~{S})-6-(hexylamino)-2,3,4-tris(oxidanyl)cyclohexyl]methyl]-1,2,3-triazol-4-yl]methyl]ethanamide

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).