BioLiP

PDB

BioLiP

PDB CCD ID:

QUG

Number of entries in BioLiP:

Chemical formula:

C12 H15 N5 O3

InChI:

InChI=1S/C12H15N5O3/c13-12-16-10-8(11(20)17-12)5(4-15-10)3-14-6-1-2-7(18)9(6)19/h1-2,4,6-7,9,14,18-19H,3H2,(H4,13,15,16,17,20)/t6-,7-,9-/m0/s1

InChIKey:

WYROLENTHWJFLR-ZKWXMUAHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c(c2c([nH]1)NC(=NC2=O)N)CNC3C=CC(C3O)O
OpenEye OEToolkits 2.0.7	c1c(c2c([nH]1)NC(=NC2=O)N)CN[C@H]3C=C[C@@H]([C@H]3O)O
ACDLabs 12.01	N1=C(Nc3c(C1=O)c(CNC2C(O)C(C=C2)O)cn3)N
CACTVS 3.385	NC1=NC(=O)c2c(CN[CH]3C=C[CH](O)[CH]3O)c[nH]c2N1
CACTVS 3.385	NC1=NC(=O)c2c(CN[C@H]3C=C[C@H](O)[C@H]3O)c[nH]c2N1

Name:

2-amino-5-({[(1S,4S,5S)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-1,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one;
Queuine

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).