BioLiP

PDB

BioLiP

PDB CCD ID:

E47

Number of entries in BioLiP:

Chemical formula:

C17 H16 N4 O3

InChI:

InChI=1S/C17H16N4O3/c22-9-12-7-11(1-2-14(12)23)13-8-18-16-15(13)17(20-10-19-16)21-3-5-24-6-4-21/h1-2,7-10,23H,3-6H2,(H,18,19,20)

InChIKey:

OPQSSAIBYNXUAR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(cc1c2c[nH]c3c2c(ncn3)N4CCOCC4)C=O)O
CACTVS 3.385	Oc1ccc(cc1C=O)c2c[nH]c3ncnc(N4CCOCC4)c23

Name:

5-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-oxidanyl-benzaldehyde

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).