BioLiP

PDB

BioLiP

PDB CCD ID:

PMD

Number of entries in BioLiP:

Chemical formula:

C21 H17 N7

InChI:

InChI=1S/C21H17N7/c22-19-18-20(27-21(23)26-19)24-11-15(25-18)12-28-16-7-3-1-5-13(16)9-10-14-6-2-4-8-17(14)28/h1-11H,12H2,(H4,22,23,24,26,27)

InChIKey:

NXCCIJQEAKMFGW-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	n1cc(nc2c1nc(nc2N)N)CN5c3ccccc3C=Cc4c5cccc4
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)C=Cc3ccccc3N2Cc4cnc5c(n4)c(nc(n5)N)N
CACTVS 3.341	Nc1nc(N)c2nc(CN3c4ccccc4C=Cc5ccccc35)cnc2n1

Name:

[N-(2,4-DIAMINOPTERIDIN-6-YL)-METHYL]-DIBENZ[B,F]AZEPINE

ChEMBL:

CHEMBL301769

DrugBank:

DB08406

ZINC:

ZINC000002043425

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).