BioLiP

PDB

BioLiP

PDB CCD ID:

Y93

Number of entries in BioLiP:

Chemical formula:

C20 H23 Cl N4 O

InChI:

InChI=1S/C20H23ClN4O/c1-14-13-24(19-9-8-18(21)22-23-19)10-11-25(14)20(26)12-15-2-4-16(5-3-15)17-6-7-17/h2-5,8-9,14,17H,6-7,10-13H2,1H3/t14-/m1/s1

InChIKey:

FXRACXMJXSMNQI-CQSZACIVSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(Cc1ccc(cc1)C1CC1)N1CCN(CC1C)c1ccc(Cl)nn1
CACTVS 3.385	C[C@@H]1CN(CCN1C(=O)Cc2ccc(cc2)C3CC3)c4ccc(Cl)nn4
CACTVS 3.385	C[CH]1CN(CCN1C(=O)Cc2ccc(cc2)C3CC3)c4ccc(Cl)nn4
OpenEye OEToolkits 2.0.7	CC1CN(CCN1C(=O)Cc2ccc(cc2)C3CC3)c4ccc(nn4)Cl
OpenEye OEToolkits 2.0.7	C[C@@H]1CN(CCN1C(=O)Cc2ccc(cc2)C3CC3)c4ccc(nn4)Cl

Name:

1-[(2R)-4-(6-chloropyridazin-3-yl)-2-methylpiperazin-1-yl]-2-(4-cyclopropylphenyl)ethan-1-one

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).