BioLiP

PDB

BioLiP

PDB CCD ID:

PBE

Number of entries in BioLiP:

Chemical formula:

C7 H14 N O2

InChI:

InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/p+1/t6-/m0/s1

InChIKey:

CMUNUTVVOOHQPW-LURJTMIESA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C[N+]1(CCCC1C(=O)O)C
ACDLabs 10.04	O=C(O)C1[N+](C)(C)CCC1
CACTVS 3.341	C[N+]1(C)CCC[C@H]1C(O)=O
OpenEye OEToolkits 1.5.0	C[N+]1(CCC[C@H]1C(=O)O)C
CACTVS 3.341	C[N+]1(C)CCC[CH]1C(O)=O

Name:

1,1-DIMETHYL-PROLINIUM;
PROLINE BETAINE

ZINC:

ZINC000002528042

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).