BioLiP

PDB

BioLiP

PDB CCD ID:

M64

Number of entries in BioLiP:

Chemical formula:

C10 H18 N2 O3

InChI:

InChI=1S/C10H18N2O3/c1-7-4-2-3-5-12(7)9(13)6-8(11)10(14)15/h7-8H,2-6,11H2,1H3,(H,14,15)/t7-,8-/m0/s1

InChIKey:

QRGCQWGDUNCKGH-YUMQZZPRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@H]1CCCCN1C(=O)C[C@@H](C(=O)O)N
OpenEye OEToolkits 2.0.7	CC1CCCCN1C(=O)CC(C(=O)O)N
CACTVS 3.385	C[C@H]1CCCCN1C(=O)C[C@H](N)C(O)=O
CACTVS 3.385	C[CH]1CCCCN1C(=O)C[CH](N)C(O)=O
ACDLabs 12.01	C1CCN(C(C)C1)C(CC(C(=O)O)N)=O

Name:

(2S)-2-amino-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanoic 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).