BioLiP

PDB

BioLiP

PDB CCD ID:

QKT

Number of entries in BioLiP:

Chemical formula:

C22 H27 N3 O4

InChI:

InChI=1S/C22H27N3O4/c26-21(23-18-10-4-1-5-11-18)28-17-20(16-25-14-8-3-9-15-25)29-22(27)24-19-12-6-2-7-13-19/h1-2,4-7,10-13,20H,3,8-9,14-17H2,(H,23,26)(H,24,27)/t20-/m0/s1

InChIKey:

YUGZHQHSNYIFLG-FQEVSTJZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C(Nc1ccccc1)OC[C@H](CN2CCCCC2)OC(=O)Nc3ccccc3
OpenEye OEToolkits 2.0.7	c1ccc(cc1)NC(=O)OCC(CN2CCCCC2)OC(=O)Nc3ccccc3
CACTVS 3.385	O=C(Nc1ccccc1)OC[CH](CN2CCCCC2)OC(=O)Nc3ccccc3
OpenEye OEToolkits 2.0.7	c1ccc(cc1)NC(=O)OC[C@H](CN2CCCCC2)OC(=O)Nc3ccccc3

Name:

Diperodon (S-enantiomer)

ChEMBL:

CHEMBL1395343

ZINC:

ZINC000004245652

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).