BioLiP

PDB

BioLiP

PDB CCD ID:

008

Number of entries in BioLiP:

Chemical formula:

C20 H22 F N3 O2

InChI:

InChI=1S/C20H22FN3O2/c21-17-8-4-3-6-14(17)9-16(22)11-19(25)24-12-15-7-2-1-5-13(15)10-18(24)20(23)26/h1-8,16,18H,9-12,22H2,(H2,23,26)/t16-,18+/m1/s1

InChIKey:

OEVYDSSAPNIURZ-AEFFLSMTSA-N

SMILES:

Software	SMILES
CACTVS 3.341	N[C@@H](CC(=O)N1Cc2ccccc2C[C@H]1C(N)=O)Cc3ccccc3F
CACTVS 3.341	N[CH](CC(=O)N1Cc2ccccc2C[CH]1C(N)=O)Cc3ccccc3F
ACDLabs 10.04	Fc1ccccc1CC(N)CC(=O)N3C(C(=O)N)Cc2c(cccc2)C3
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)CC(N(C2)C(=O)CC(Cc3ccccc3F)N)C(=O)N
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)C[C@H](N(C2)C(=O)C[C@@H](Cc3ccccc3F)N)C(=O)N

Name:

(S)-2-[(R)-3-AMINO-4-(2-FLUORO-PHENYL)-BUTYRYL]-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID AMIDE

ChEMBL:

CHEMBL381806

DrugBank:

DB04578

ZINC:

ZINC000012504428

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).