BioLiP

PDB

BioLiP

PDB CCD ID:

A1I5A

Number of entries in BioLiP:

Chemical formula:

C23 H26 N2 O5

InChI:

InChI=1S/C23H26N2O5/c1-15(24-19(22(27)28)12-11-16-7-3-2-4-8-16)21(26)25-14-18-10-6-5-9-17(18)13-20(25)23(29)30/h2-10,15,19-20,24H,11-14H2,1H3,(H,27,28)(H,29,30)/t15-,19-,20-/m0/s1

InChIKey:

FLSLEGPOVLMJMN-YSSFQJQWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C(=O)N1Cc2ccccc2CC1C(=O)O)NC(CCc3ccccc3)C(=O)O
CACTVS 3.385	C[CH](N[CH](CCc1ccccc1)C(O)=O)C(=O)N2Cc3ccccc3C[CH]2C(O)=O
OpenEye OEToolkits 2.0.7	C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)O)N[C@@H](CCc3ccccc3)C(=O)O
CACTVS 3.385	C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N2Cc3ccccc3C[C@H]2C(O)=O

Name:

quinaprilat;
(3S)-2-[(2S)-2-[[(2S)-1-oxidanyl-1-oxidanylidene-4-phenyl-butan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

ChEMBL:

CHEMBL1733

DrugBank:

DB14217

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).