BioLiP

PDB

BioLiP

PDB CCD ID:

PRR

Number of entries in BioLiP:

Chemical formula:

C9 H13 N2 O2

InChI:

InChI=1S/C9H12N2O2/c1-11-4-2-3-7(6-11)5-8(10)9(12)13/h2-4,6,8H,5,10H2,1H3/p+1/t8-/m0/s1

InChIKey:

KGWLTLVMGZDZJW-QMMMGPOBSA-O

SMILES:

Software	SMILES
CACTVS 3.370	C[n+]1cccc(C[CH](N)C(O)=O)c1
CACTVS 3.370	C[n+]1cccc(C[C@H](N)C(O)=O)c1
OpenEye OEToolkits 1.7.0	C[n+]1cccc(c1)C[C@@H](C(=O)O)N
OpenEye OEToolkits 1.7.0	C[n+]1cccc(c1)CC(C(=O)O)N
ACDLabs 12.01	O=C(O)C(N)Cc1ccc[n+](c1)C

Name:

3-(METHYL-PYRIDINIUM)ALANINE

ZINC:

ZINC000006933184

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).