BioLiP

PDB

BioLiP

PDB CCD ID:

NI5

Number of entries in BioLiP:

Chemical formula:

C21 H28 N4 O4 S

InChI:

InChI=1S/C21H28N4O4S/c1-3-13-29-19-8-7-15(30(27,28)25-11-9-24(2)10-12-25)14-17(19)20-22-18-6-4-5-16(18)21(26)23-20/h7-8,14H,3-6,9-13H2,1-2H3,(H,22,23,26)

InChIKey:

GVJMOYXLONOQAI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CCCOc1ccc(cc1C2=NC3=C(CCC3)C(=O)N2)S(=O)(=O)N4CCN(CC4)C
ACDLabs 12.01	O=S(=O)(c3cc(C1=NC2=C(C(=O)N1)CCC2)c(OCCC)cc3)N4CCN(C)CC4
CACTVS 3.370	CCCOc1ccc(cc1C2=NC3=C(CCC3)C(=O)N2)[S](=O)(=O)N4CCN(C)CC4

Name:

2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one

ChEMBL:

CHEMBL2180955

ZINC:

ZINC000095575674

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).