BioLiP

PDB

BioLiP

PDB CCD ID:

A1AK1

Number of entries in BioLiP:

Chemical formula:

C20 H23 N5 O3

InChI:

InChI=1S/C20H23N5O3/c1-11(2)17(12-4-5-15-16(8-12)28-7-6-27-15)25-19-13-9-14(20(26)21-3)24-18(13)22-10-23-19/h4-5,8-11,17H,6-7H2,1-3H3,(H,21,26)(H2,22,23,24,25)/t17-/m0/s1

InChIKey:

UZPCBHYJXPREOY-KRWDZBQOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNC(=O)c1[nH]c2ncnc(N[CH](C(C)C)c3ccc4OCCOc4c3)c2c1
ACDLabs 12.01	CNC(=O)c1cc2c([NH]1)ncnc2NC(c1ccc2OCCOc2c1)C(C)C
OpenEye OEToolkits 2.0.7	CC(C)C(c1ccc2c(c1)OCCO2)Nc3c4cc([nH]c4ncn3)C(=O)NC
OpenEye OEToolkits 2.0.7	CC(C)[C@@H](c1ccc2c(c1)OCCO2)Nc3c4cc([nH]c4ncn3)C(=O)NC
CACTVS 3.385	CNC(=O)c1[nH]c2ncnc(N[C@@H](C(C)C)c3ccc4OCCOc4c3)c2c1

Name:

4-{[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino}-N-methyl-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).