BioLiP

PDB

BioLiP

PDB CCD ID:

DIQ

Number of entries in BioLiP:

Chemical formula:

C11 H19 N O2

InChI:

InChI=1S/C11H19NO2/c1-12-7-9-5-3-2-4-8(9)6-10(12)11(13)14/h8-10H,2-7H2,1H3,(H,13,14)/t8-,9+,10-/m0/s1

InChIKey:

YKQLYDHGCIEUMU-AEJSXWLSSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(O)C2N(CC1CCCCC1C2)C
OpenEye OEToolkits 1.5.0	C[N@@]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)O
CACTVS 3.341	CN1C[C@H]2CCCC[C@H]2C[C@H]1C(O)=O
CACTVS 3.341	CN1C[CH]2CCCC[CH]2C[CH]1C(O)=O
OpenEye OEToolkits 1.5.0	CN1CC2CCCCC2CC1C(=O)O

Name:

2-METHYL-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID

ZINC:

ZINC000033821272

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).