BioLiP

PDB

BioLiP

PDB CCD ID:

JRQ

Number of entries in BioLiP:

Chemical formula:

C16 H22 N2 O3

InChI:

InChI=1S/C16H22N2O3/c1-3-21-15(19)10-14-16(20)17-8-9-18(14)11-13-6-4-12(2)5-7-13/h4-7,14H,3,8-11H2,1-2H3,(H,17,20)/t14-/m1/s1

InChIKey:

DPGLMZMGVNDMDP-CQSZACIVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCOC(=O)C[C@H]1N(CCNC1=O)Cc2ccc(C)cc2
OpenEye OEToolkits 2.0.7	CCOC(=O)C[C@@H]1C(=O)NCCN1Cc2ccc(cc2)C
OpenEye OEToolkits 2.0.7	CCOC(=O)CC1C(=O)NCCN1Cc2ccc(cc2)C
CACTVS 3.385	CCOC(=O)C[CH]1N(CCNC1=O)Cc2ccc(C)cc2

Name:

ethyl 2-[(2~{R})-1-[(4-methylphenyl)methyl]-3-oxidanylidene-piperazin-2-yl]ethanoate

ZINC:

ZINC000055422027

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).