BioLiP

PDB

BioLiP

PDB CCD ID:

QEI

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-ACLDMZEESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1c(c2c([nH]1)N=C(NC2=O)N)CN[C@H]3C=C[C@@H]([C@@H]3O)O
CACTVS 3.341	NC1=Nc2[nH]cc(CN[C@H]3C=C[C@H](O)[C@@H]3O)c2C(=O)N1
OpenEye OEToolkits 1.5.0	c1c(c2c([nH]1)N=C(NC2=O)N)CNC3C=CC(C3O)O
CACTVS 3.341	NC1=Nc2[nH]cc(CN[CH]3C=C[CH](O)[CH]3O)c2C(=O)N1
ACDLabs 10.04	O=C1c2c(cnc2N=C(N1)N)CNC3C=CC(O)C3O

Name:

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

DrugBank:

DB14732

ZINC:

ZINC000006622451

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).