BioLiP

PDB

BioLiP

PDB CCD ID:

S8L

Number of entries in BioLiP:

Chemical formula:

C10 H16 N O14 P3

InChI:

InChI=1S/C10H16NO14P3/c12-4-6-2-1-3-11(6)10-9(14)8(13)7(23-10)5-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-4,7-10,13-14H,5H2,(H,18,19)(H,20,21)(H2,15,16,17)/t7-,8-,9-,10?/m1/s1

InChIKey:

CLXMUGOYLDUWBK-PBVVMKELSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(n2cccc2C=O)C(O)C1O
OpenEye OEToolkits 2.0.7	c1cc(n(c1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)C=O
CACTVS 3.385	O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n2cccc2C=O
CACTVS 3.385	O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n2cccc2C=O
OpenEye OEToolkits 2.0.7	c1cc(n(c1)C2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)C=O

Name:

1-{5-O-[(S)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-ribofuranosyl}-1H-pyrrole-2-carbaldehyde

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).