BioLiP

PDB

BioLiP

PDB CCD ID:

TVP

Number of entries in BioLiP:

Chemical formula:

C12 H15 N O

InChI:

InChI=1S/C12H15NO/c1-9-7-8-11-5-3-4-6-12(11)13(9)10(2)14/h3-6,9H,7-8H2,1-2H3/t9-/m0/s1

InChIKey:

IJTWYLGCGAIGAQ-VIFPVBQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	C[C@H]1CCc2ccccc2N1C(=O)C
OpenEye OEToolkits 1.9.2	CC1CCc2ccccc2N1C(=O)C
CACTVS 3.385	C[CH]1CCc2ccccc2N1C(C)=O
CACTVS 3.385	C[C@H]1CCc2ccccc2N1C(C)=O
ACDLabs 12.01	O=C(N2c1ccccc1CCC2C)C

Name:

(2S)-1-ACETYL-2-METHYL-1,2,3,4-TETRAHYDROQUINOLINE

ZINC:

ZINC000000249636

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).