BioLiP

PDB

BioLiP

PDB CCD ID:

AUX

Number of entries in BioLiP:

Chemical formula:

C21 H29 N2 O3

InChI:

InChI=1S/C21H28N2O3/c1-16(20(24)19(22-2)21(25)26)10-5-3-4-8-14-23-15-9-12-17-11-6-7-13-18(17)23/h3,5-7,9,11-13,15-16,19-20,22,24H,4,8,10,14H2,1-2H3/p+1/b5-3+/t16-,19+,20-/m1/s1

InChIKey:

OJLVMXCNIXABEP-ITMQFOJVSA-O

SMILES:

Software	SMILES
CACTVS 3.385	CN[C@@H]([C@H](O)[C@H](C)C\C=C\CCC[n+]1cccc2ccccc12)C(O)=O
CACTVS 3.385	CN[CH]([CH](O)[CH](C)CC=CCCC[n+]1cccc2ccccc12)C(O)=O
OpenEye OEToolkits 1.7.6	CC(CC=CCCC[n+]1cccc2c1cccc2)C(C(C(=O)O)NC)O
OpenEye OEToolkits 1.7.6	C[C@H](C/C=C/CCC[n+]1cccc2c1cccc2)[C@H]([C@@H](C(=O)O)NC)O

Name:

4-METHYL-4-[8-QUINOLINIUM-4-ENE]-4,N-METHYL-THREONINE

ZINC:

ZINC000263620840

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).