BioLiP

PDB

BioLiP

PDB CCD ID:

E3S

Number of entries in BioLiP:

Chemical formula:

C26 H28 F N3 O5

InChI:

InChI=1S/C26H28FN3O5/c1-26(2,3)20-8-5-16(12-21(20)27)28-25(33)24-19-7-6-17(34-4)11-15(19)9-10-30(24)23(32)14-18-13-22(31)29-35-18/h5-8,11-13,24H,9-10,14H2,1-4H3,(H,28,33)(H,29,31)/t24-/m1/s1

InChIKey:

GSZJCGDGBYIJKI-XMMPIXPASA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c3cc2C(C(=O)Nc1cc(c(cc1)C(C)(C)C)F)N(CCc2cc3OC)C(CC4=CC(=O)NO4)=O
OpenEye OEToolkits 2.0.6	CC(C)(C)c1ccc(cc1F)NC(=O)[C@H]2c3ccc(cc3CCN2C(=O)CC4=CC(=O)NO4)OC
CACTVS 3.385	COc1ccc2[C@@H](N(CCc2c1)C(=O)CC3=CC(=O)NO3)C(=O)Nc4ccc(c(F)c4)C(C)(C)C
OpenEye OEToolkits 2.0.6	CC(C)(C)c1ccc(cc1F)NC(=O)C2c3ccc(cc3CCN2C(=O)CC4=CC(=O)NO4)OC
CACTVS 3.385	COc1ccc2[CH](N(CCc2c1)C(=O)CC3=CC(=O)NO3)C(=O)Nc4ccc(c(F)c4)C(C)(C)C

Name:

(1R)-N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-[(3-oxo-2,3-dihydro-1,2-oxazol-5-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide

ChEMBL:

CHEMBL4061503

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).