BioLiP

PDB

BioLiP

PDB CCD ID:

2FS

Number of entries in BioLiP:

Chemical formula:

C26 H28 N2 O4

InChI:

InChI=1S/C26H28N2O4/c29-24-20-10-4-2-8-18(20)15-27(24)16-23-19-9-3-1-7-17(19)13-14-28(23)25(30)21-11-5-6-12-22(21)26(31)32/h1-4,7-10,21-23H,5-6,11-16H2,(H,31,32)/t21-,22+,23-/m1/s1

InChIKey:

CENUFSLZJTXDBJ-XPWALMASSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)CCN(C2CN3Cc4ccccc4C3=O)C(=O)C5CCCCC5C(=O)O
CACTVS 3.385	OC(=O)[CH]1CCCC[CH]1C(=O)N2CCc3ccccc3[CH]2CN4Cc5ccccc5C4=O
CACTVS 3.385	OC(=O)[C@H]1CCCC[C@H]1C(=O)N2CCc3ccccc3[C@H]2CN4Cc5ccccc5C4=O
ACDLabs 12.01	O=C(O)C5CCCCC5C(=O)N2C(c1c(cccc1)CC2)CN4C(=O)c3ccccc3C4
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)CCN([C@@H]2CN3Cc4ccccc4C3=O)C(=O)[C@@H]5CCCC[C@@H]5C(=O)O

Name:

(1S,2R)-2-{[(1S)-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid

ChEMBL:

CHEMBL4167678

ZINC:

ZINC000095872239

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).