BioLiP

PDB

BioLiP

PDB CCD ID:

78H

Number of entries in BioLiP:

Chemical formula:

C14 H14 N6 O3

InChI:

InChI=1S/C14H14N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,16H,5-6H2,(H,22,23)(H4,15,17,19,20,21)

InChIKey:

WBFYVDCHGVNRBH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	NC1=NC2=C(N=C(CNc3ccc(cc3)C(O)=O)CN2)C(=O)N1
OpenEye OEToolkits 1.7.0	c1cc(ccc1C(=O)O)NCC2=NC3=C(NC2)N=C(NC3=O)N
ACDLabs 12.01	O=C(O)c1ccc(cc1)NCC2=NC=3C(=O)NC(=NC=3NC2)N

Name:

7,8-DIHYDROPTEROATE

ChEMBL:

CHEMBL1614805

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).