BioLiP

PDB

BioLiP

PDB CCD ID:

3WT

Number of entries in BioLiP:

Chemical formula:

C10 H21 N O3

InChI:

InChI=1S/C10H21NO3/c1-5-7(2)10(11-3)8(14-4)6-9(12)13/h7-8,10-11H,5-6H2,1-4H3,(H,12,13)/t7-,8+,10-/m0/s1

InChIKey:

GHCBYDBRCQYPPL-XKSSXDPKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CCC(C)C(C(CC(=O)O)OC)NC
CACTVS 3.385	CC[CH](C)[CH](NC)[CH](CC(O)=O)OC
ACDLabs 12.01	O=C(O)CC(OC)C(NC)C(C)CC
OpenEye OEToolkits 1.9.2	CC[C@H](C)[C@@H]([C@@H](CC(=O)O)OC)NC
CACTVS 3.385	CC[C@H](C)[C@H](NC)[C@@H](CC(O)=O)OC

Name:

(3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoic acid

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).