BioLiP

PDB

BioLiP

PDB CCD ID:

K5P

Number of entries in BioLiP:

Chemical formula:

C27 H27 N O4

InChI:

InChI=1S/C27H27NO4/c1-27(2,3)18-11-13-19(14-12-18)28-24(17-9-15-20(32-4)16-10-17)23(26(30)31)21-7-5-6-8-22(21)25(28)29/h5-16,23-24H,1-4H3,(H,30,31)/t23-,24+/m0/s1

InChIKey:

VLZBEPGIJKIYGT-BJKOFHAPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)(C)c1ccc(cc1)N2C(C(c3ccccc3C2=O)C(=O)O)c4ccc(cc4)OC
OpenEye OEToolkits 2.0.6	CC(C)(C)c1ccc(cc1)N2[C@@H]([C@H](c3ccccc3C2=O)C(=O)O)c4ccc(cc4)OC
ACDLabs 12.01	c4c(N3C(c1ccc(cc1)OC)C(c2ccccc2C3=O)C(=O)O)ccc(c4)C(C)(C)C
CACTVS 3.385	COc1ccc(cc1)[CH]2[CH](C(O)=O)c3ccccc3C(=O)N2c4ccc(cc4)C(C)(C)C
CACTVS 3.385	COc1ccc(cc1)[C@@H]2[C@@H](C(O)=O)c3ccccc3C(=O)N2c4ccc(cc4)C(C)(C)C

Name:

(3S,4S)-2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid

ChEMBL:

CHEMBL4444823

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).