BioLiP

PDB

BioLiP

PDB CCD ID:

A1A4R

Number of entries in BioLiP:

Chemical formula:

C28 H26 Cl N O5

InChI:

InChI=1S/C28H26ClNO5/c1-28(2,3)20-10-9-17(15-21(20)29)30-25(16-8-11-22-23(14-16)35-13-12-34-22)24(27(32)33)18-6-4-5-7-19(18)26(30)31/h4-11,14-15,24-25H,12-13H2,1-3H3,(H,32,33)/t24-,25+/m0/s1

InChIKey:

XGDKZTMGSABEJP-LOSJGSFVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(C)c1ccc(cc1Cl)N2[CH]([CH](C(O)=O)c3ccccc3C2=O)c4ccc5OCCOc5c4
ACDLabs 14.52	CC(C)(C)c1ccc(cc1Cl)N1C(=O)c2ccccc2C(C(=O)O)C1c1ccc2OCCOc2c1
OpenEye OEToolkits 2.0.7	CC(C)(C)c1ccc(cc1Cl)N2C(C(c3ccccc3C2=O)C(=O)O)c4ccc5c(c4)OCCO5
OpenEye OEToolkits 2.0.7	CC(C)(C)c1ccc(cc1Cl)N2[C@@H]([C@H](c3ccccc3C2=O)C(=O)O)c4ccc5c(c4)OCCO5
CACTVS 3.385	CC(C)(C)c1ccc(cc1Cl)N2[C@@H]([C@@H](C(O)=O)c3ccccc3C2=O)c4ccc5OCCOc5c4

Name:

(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid

ChEMBL:

CHEMBL4468037

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).