BioLiP

PDB

BioLiP

PDB CCD ID:

229

Number of entries in BioLiP:

Chemical formula:

C11 H16 N4 O4

InChI:

InChI=1S/C11H16N4O4/c16-3-7(8(18)4-17)12-1-6-2-13-10-9(6)14-5-15-11(10)19/h2,5,7-8,12-13,16-18H,1,3-4H2,(H,14,15,19)/t7-,8-/m1/s1

InChIKey:

CGYSFECPLYEOMH-HTQZYQBOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1c(c2c([nH]1)C(=O)NC=N2)CN[C@H](CO)[C@@H](CO)O
CACTVS 3.341	OC[CH](O)[CH](CO)NCc1c[nH]c2C(=O)NC=Nc12
OpenEye OEToolkits 1.5.0	c1c(c2c([nH]1)C(=O)NC=N2)CNC(CO)C(CO)O
ACDLabs 10.04	O=C1c2c(N=CN1)c(cn2)CNC(C(O)CO)CO
CACTVS 3.341	OC[C@@H](O)[C@@H](CO)NCc1c[nH]c2C(=O)NC=Nc12

Name:

7-({[(1R,2S)-2,3-DIHYDROXY-1-(HYDROXYMETHYL)PROPYL]AMINO}METHYL)-3,5-DIHYDRO-4H-PYRROLO[3,2-D]PYRIMIDIN-4-ONE

ChEMBL:

CHEMBL475537

ZINC:

ZINC000096900972

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).