BioLiP

PDB

BioLiP

PDB CCD ID:

QZA

Number of entries in BioLiP:

Chemical formula:

C4 H10 Cl N O

InChI:

InChI=1S/C4H10ClNO/c1-3(6)4(7)2-5/h3-4,7H,2,6H2,1H3/t3-,4-/m0/s1

InChIKey:

FOPDWNYRGFVVRV-IMJSIDKUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C(CCl)O)N
ACDLabs 12.01	NC(C)C(CCl)O
OpenEye OEToolkits 2.0.7	C[C@@H]([C@H](CCl)O)N
CACTVS 3.385	C[CH](N)[CH](O)CCl
CACTVS 3.385	C[C@H](N)[C@@H](O)CCl

Name:

(2R,3S)-3-amino-1-chlorobutan-2-ol;
(3S)-3-amino-1-chlorobutan-2-one, bound form

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).