BioLiP

PDB

BioLiP

PDB CCD ID:

A1LZE

Number of entries in BioLiP:

Chemical formula:

C19 H25 N5 O4 S

InChI:

InChI=1S/C19H25N5O4S/c1-13-10-24(29(4,26)27)8-7-23(13)11-14-9-15-18(28-14)16(12-21(2)19(15)25)17-5-6-22(3)20-17/h5-6,9,12-13H,7-8,10-11H2,1-4H3/t13-/m1/s1

InChIKey:

XQODQNSFZKRZIC-CYBMUJFWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@@H]1CN(CCN1Cc2oc3C(=CN(C)C(=O)c3c2)c4ccn(C)n4)[S](C)(=O)=O
CACTVS 3.385	C[CH]1CN(CCN1Cc2oc3C(=CN(C)C(=O)c3c2)c4ccn(C)n4)[S](C)(=O)=O
OpenEye OEToolkits 2.0.7	C[C@@H]1CN(CCN1Cc2cc3c(o2)C(=CN(C3=O)C)c4ccn(n4)C)S(=O)(=O)C
OpenEye OEToolkits 2.0.7	CC1CN(CCN1Cc2cc3c(o2)C(=CN(C3=O)C)c4ccn(n4)C)S(=O)(=O)C

Name:

5-methyl-2-{[(2R)-2-methyl-4-methylsulfonyl-piperazin-1-yl]methyl}-7-(1-methylpyrazol-3-yl)furo[3,2-c]pyridin-4-one

ChEMBL:

CHEMBL5590578

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).