BioLiP

PDB

BioLiP

PDB CCD ID:

A1AMC

Number of entries in BioLiP:

Chemical formula:

C6 H13 N O3

InChI:

InChI=1S/C6H13NO3/c1-7-5(6(9)10)3-2-4-8/h5,7-8H,2-4H2,1H3,(H,9,10)/t5-/m0/s1

InChIKey:

CJTSVYBCJVYBFR-YFKPBYRVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CNC(CCCO)C(=O)O
OpenEye OEToolkits 2.0.7	CN[C@@H](CCCO)C(=O)O
CACTVS 3.385	CN[C@@H](CCCO)C(O)=O
ACDLabs 12.01	OC(=O)C(NC)CCCO
CACTVS 3.385	CN[CH](CCCO)C(O)=O

Name:

(2S)-2-(methylamino)pentane-1,1,5-triol

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).