BioLiP

PDB

BioLiP

PDB CCD ID:

LWM

Number of entries in BioLiP:

Chemical formula:

C11 H18 N5 O7 P

InChI:

InChI=1S/C11H18N5O7P/c12-11-15-9(8(13-4-17)10(19)16-11)14-6-1-5(7(18)2-6)3-23-24(20,21)22/h4-7,18H,1-3H2,(H,13,17)(H2,20,21,22)(H4,12,14,15,16,19)/t5-,6-,7+/m1/s1

InChIKey:

UQRLPMGPCBTFTR-QYNIQEEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	C1C(CC(C1COP(=O)(O)O)O)NC2=C(C(=O)NC(=N2)N)NC=O
ACDLabs 12.01	O=C1C(NC=O)=C(N=C(N)N1)NC2CC(COP(=O)(O)O)C(O)C2
CACTVS 3.370	NC1=NC(=C(NC=O)C(=O)N1)N[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)C2
OpenEye OEToolkits 1.7.6	C1[C@H](C[C@@H]([C@H]1COP(=O)(O)O)O)NC2=C(C(=O)NC(=N2)N)NC=O
CACTVS 3.370	NC1=NC(=C(NC=O)C(=O)N1)N[CH]2C[CH](O)[CH](CO[P](O)(O)=O)C2

Name:

[(1R,2S,4R)-4-{[2-amino-5-(formylamino)-6-oxo-1,6-dihydropyrimidin-4-yl]amino}-2-hydroxycyclopentyl]methyl dihydrogen phosphate

ZINC:

ZINC000058633690

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).