BioLiP

PDB

BioLiP

PDB CCD ID:

8PI

Number of entries in BioLiP:

Chemical formula:

C10 H18 N5 O8 P

InChI:

InChI=1S/C10H18N5O8P/c11-10-14-8(7(13-4-16)9(19)15-10)12-2-1-5(17)6(18)3-23-24(20,21)22/h4-7,17-18H,1-3H2,(H,13,16)(H2,20,21,22)(H3,11,12,14,15,19)/t5-,6+,7-/m0/s1

InChIKey:

UQQLUYQUTNSKKT-XVMARJQXSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC1=NC(=O)[CH](NC=O)C(=N1)NCC[CH](O)[CH](O)CO[P](O)(O)=O
CACTVS 3.385	NC1=NC(=O)[C@@H](NC=O)C(=N1)NCC[C@H](O)[C@H](O)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.7	C(CNC1=NC(=NC(=O)C1NC=O)N)[C@@H]([C@@H](COP(=O)(O)O)O)O
ACDLabs 12.01	O=C1N=C(N)N=C(NCCC(O)C(O)COP(=O)(O)O)C1NC=O
OpenEye OEToolkits 2.0.7	C(CNC1=NC(=NC(=O)C1NC=O)N)C(C(COP(=O)(O)O)O)O

Name:

1-{[(5S)-2-amino-5-formamido-6-oxo-5,6-dihydropyrimidin-4-yl]amino}-1,2-dideoxy-5-O-phosphono-D-erythro-pentitol

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).