BioLiP

PDB

BioLiP

PDB CCD ID:

BMW

Number of entries in BioLiP:

Chemical formula:

C23 H22 N6 O2

InChI:

InChI=1S/C23H22N6O2/c30-17-3-1-2-15(12-17)21-18-6-7-29(16-4-5-19-20(13-16)25-14-24-19)22(18)27-23(26-21)28-8-10-31-11-9-28/h1-5,12-14,30H,6-11H2,(H,24,25)

InChIKey:

NBBUAPYZXMAOGM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	Oc1cccc(c1)c2nc(nc3N(CCc23)c4ccc5[nH]cnc5c4)N6CCOCC6
OpenEye OEToolkits 1.7.0	c1cc(cc(c1)O)c2c3c(nc(n2)N4CCOCC4)N(CC3)c5ccc6c(c5)nc[nH]6
ACDLabs 12.01	n1c4c(c(nc1N2CCOCC2)c3cccc(O)c3)CCN4c6ccc5ncnc5c6

Name:

3-[7-(1H-benzimidazol-5-yl)-2-(morpholin-4-yl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]phenol

ChEMBL:

CHEMBL1684988

ZINC:

ZINC000066074541

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).