BioLiP

PDB

BioLiP

PDB CCD ID:

H2B

Number of entries in BioLiP:

Chemical formula:

C9 H13 N5 O3

InChI:

InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,15-16H,2H2,1H3,(H3,10,11,13,14,17)/t3-,4+,6-/m0/s1

InChIKey:

ZHQJVZLJDXWFFX-RPDRRWSUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C[C@@H]([C@@H]([C@H]1CNC2=NC(=NC(=O)C2=N1)N)O)O
OpenEye OEToolkits 1.5.0	CC(C(C1CNC2=NC(=NC(=O)C2=N1)N)O)O
CACTVS 3.341	C[CH](O)[CH](O)[CH]1CNC2=NC(=NC(=O)C2=N1)N
CACTVS 3.341	C[C@H](O)[C@H](O)[C@H]1CNC2=NC(=NC(=O)C2=N1)N
ACDLabs 10.04	O=C1N=C(N=C2NCC(N=C12)C(O)C(O)C)N

Name:

2-AMINO-6-(1,2-DIHYDROXY-PROPYL)-7,8-DIHYDRO-6H-PTERIDIN-4-ONE;
QUINONOID 7,8-TETRAHYDROBIOPTERIN

DrugBank:

DB02562

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).