BioLiP

PDB

BioLiP

PDB CCD ID:

TMQ

Number of entries in BioLiP:

Chemical formula:

C19 H24 N5 O3

InChI:

InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)/p+1

InChIKey:

NOYPYLRCIDNJJB-UHFFFAOYSA-O

SMILES:

Software	SMILES
ACDLabs 10.04	O(c1cc(cc(OC)c1OC)NCc2c(c3c(cc2)[nH+]c(nc3N)N)C)C
CACTVS 3.341	COc1cc(NCc2ccc3[nH+]c(N)nc(N)c3c2C)cc(OC)c1OC
OpenEye OEToolkits 1.5.0	Cc1c(ccc2c1c(nc([nH+]2)N)N)CNc3cc(c(c(c3)OC)OC)OC

Name:

TRIMETREXATE

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).