BioLiP

PDB

BioLiP

PDB CCD ID:

NEU

Number of entries in BioLiP:

Chemical formula:

C9 H11 N5 O4

InChI:

InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)/t4-,6+/m1/s1

InChIKey:

BMQYVXCPAOLZOK-XINAWCOVSA-N

SMILES:

Software	SMILES
CACTVS 3.341	NC1=Nc2ncc(nc2C(=O)N1)[C@H](O)[C@H](O)CO
OpenEye OEToolkits 1.5.0	c1c(nc2c(n1)N=C(NC2=O)N)C(C(CO)O)O
OpenEye OEToolkits 1.5.0	c1c(nc2c(n1)N=C(NC2=O)N)[C@@H]([C@@H](CO)O)O
CACTVS 3.341	NC1=Nc2ncc(nc2C(=O)N1)[CH](O)[CH](O)CO
ACDLabs 10.04	O=C1c2nc(cnc2N=C(N1)N)C(O)C(O)CO

Name:

L-NEOPTERIN;
2-AMINO-6-((1S,2R)-1,2,3-TRIHYDROXYPROPYL)PTERIDIN-4(3H)-ONE

DrugBank:

DB15050

ZINC:

ZINC000012428336

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).