BioLiP

PDB

BioLiP

PDB CCD ID:

H98

Number of entries in BioLiP:

Chemical formula:

C19 H24 N2 O4

InChI:

InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/t13-,19+/m1/s1

InChIKey:

BPZSYCZIITTYBL-YJYMSZOUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(Cc1ccc(cc1)OC)NCC(c2ccc(c(c2)NC=O)O)O
OpenEye OEToolkits 2.0.6	C[C@H](Cc1ccc(cc1)OC)NC[C@@H](c2ccc(c(c2)NC=O)O)O
CACTVS 3.385	COc1ccc(C[CH](C)NC[CH](O)c2ccc(O)c(NC=O)c2)cc1
CACTVS 3.385	COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1

Name:

~{N}-[5-[(1~{R})-2-[[(2~{R})-1-(4-methoxyphenyl)propan-2-yl]amino]-1-oxidanyl-ethyl]-2-oxidanyl-phenyl]methanamide

ChEMBL:

CHEMBL1363

DrugBank:

DB01274

ZINC:

ZINC000002599970

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).