BioLiP

PDB

BioLiP

PDB CCD ID:

EEX

Number of entries in BioLiP:

Chemical formula:

C14 H17 N O3 S

InChI:

InChI=1S/C14H17NO3S/c1-9(8-19)13(16)15-7-6-10-4-2-3-5-11(10)12(15)14(17)18/h2-5,9,12,19H,6-8H2,1H3,(H,17,18)/t9-,12-/m1/s1

InChIKey:

DMGKNMLYAQKRNE-BXKDBHETSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](CS)C(=O)N1CCc2ccccc2[CH]1C(O)=O
OpenEye OEToolkits 2.0.7	CC(CS)C(=O)N1CCc2ccccc2C1C(=O)O
OpenEye OEToolkits 2.0.7	C[C@H](CS)C(=O)N1CCc2ccccc2[C@@H]1C(=O)O
CACTVS 3.385	C[C@H](CS)C(=O)N1CCc2ccccc2[C@@H]1C(O)=O

Name:

(1R)-2-[(2S)-2-methyl-3-sulfanyl-propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

ChEMBL:

CHEMBL4744333

ZINC:

ZINC000026143403

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).