BioLiP

PDB

BioLiP

PDB CCD ID:

C3B

Number of entries in BioLiP:

Chemical formula:

C10 H15 N3 O6

InChI:

InChI=1S/C10H15N3O6/c11-5-1-2-13(10(18)12-5)9-8(17)7(16)6(15)4(3-14)19-9/h1-2,4,6-9,14-17H,3H2,(H2,11,12,18)/t4-,6-,7+,8-,9-/m1/s1

InChIKey:

YYUQXKHCNLFJNF-DDIGBBAMSA-N

SMILES:

Software	SMILES
CACTVS 3.341	NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O
ACDLabs 10.04	O=C1N=C(N)C=CN1C2OC(C(O)C(O)C2O)CO
OpenEye OEToolkits 1.5.0	C1=CN(C(=O)N=C1N)C2C(C(C(C(O2)CO)O)O)O
OpenEye OEToolkits 1.5.0	C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
CACTVS 3.341	NC1=NC(=O)N(C=C1)[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O

Name:

4-amino-1-beta-D-glucopyranosylpyrimidin-2(1H)-one;
1-D-glucopyranosyl-cytosine;
4-amino-1-beta-D-glucosylpyrimidin-2(1H)-one;
4-amino-1-D-glucosylpyrimidin-2(1H)-one;
4-amino-1-glucosylpyrimidin-2(1H)-one

ChEMBL:

CHEMBL1096136

ZINC:

ZINC000039040548

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).