BioLiP

PDB

BioLiP

PDB CCD ID:

A1AMK

Number of entries in BioLiP:

Chemical formula:

C21 H25 N5 O4 S

InChI:

InChI=1S/C21H25N5O4S/c1-4-22-21(27)15-10-14-19(25-15)23-11-24-20(14)26-18(12(2)3)13-5-6-16-17(9-13)31(28,29)8-7-30-16/h5-6,9-12,18H,4,7-8H2,1-3H3,(H,22,27)(H2,23,24,25,26)/t18-/m1/s1

InChIKey:

DVKLXYXMGYYPLI-GOSISDBHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCNC(=O)c1[nH]c2ncnc(N[C@@H](C(C)C)c3ccc4OCC[S](=O)(=O)c4c3)c2c1
OpenEye OEToolkits 2.0.7	CCNC(=O)c1cc2c([nH]1)ncnc2NC(c3ccc4c(c3)S(=O)(=O)CCO4)C(C)C
CACTVS 3.385	CCNC(=O)c1[nH]c2ncnc(N[CH](C(C)C)c3ccc4OCC[S](=O)(=O)c4c3)c2c1
ACDLabs 12.01	CCNC(=O)c1cc2c([NH]1)ncnc2NC(c1ccc2OCCS(=O)(=O)c2c1)C(C)C
OpenEye OEToolkits 2.0.7	CCNC(=O)c1cc2c([nH]1)ncnc2N[C@H](c3ccc4c(c3)S(=O)(=O)CCO4)C(C)C

Name:

4-{[(1R)-1-(4,4-dioxo-3,4-dihydro-2H-1,4lambda~6~-benzoxathiin-6-yl)-2-methylpropyl]amino}-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-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).