BioLiP

PDB

BioLiP

PDB CCD ID:

ZOH

Number of entries in BioLiP:

Chemical formula:

C18 H21 N3 O4

InChI:

InChI=1S/C18H21N3O4/c1-13-11-20(17(22)14-7-10-25-12-14)8-9-21(13)18(23)19-15-3-5-16(24-2)6-4-15/h3-7,10,12-13H,8-9,11H2,1-2H3,(H,19,23)/t13-/m1/s1

InChIKey:

FLLJHTLLVKMXOG-CYBMUJFWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@H]1CN(CCN1C(=O)Nc2ccc(cc2)OC)C(=O)c3ccoc3
OpenEye OEToolkits 2.0.7	CC1CN(CCN1C(=O)Nc2ccc(cc2)OC)C(=O)c3ccoc3
CACTVS 3.385	COc1ccc(NC(=O)N2CCN(C[C@@H]2C)C(=O)c3cocc3)cc1
CACTVS 3.385	COc1ccc(NC(=O)N2CCN(C[CH]2C)C(=O)c3cocc3)cc1
ACDLabs 12.01	O=C(N1CCN(C(=O)Nc2ccc(OC)cc2)C(C)C1)c1ccoc1

Name:

(2R)-4-(furan-3-carbonyl)-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide

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).