BioLiP

PDB

BioLiP

PDB CCD ID:

EDA

Number of entries in BioLiP:

Chemical formula:

C12 H14 N5 O6 P

InChI:

InChI=1S/C12H14N5O6P/c18-7-3-9(23-8(7)4-22-24(19,20)21)17-6-14-10-11-13-1-2-16(11)5-15-12(10)17/h1-2,5-9,18H,3-4H2,(H2,19,20,21)/t7-,8+,9+/m0/s1

InChIKey:

CACCSKNYAUKFAV-DJLDLDEBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cn2cnc3c(c2n1)ncn3[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)O)O
CACTVS 3.341	O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c4nccn4cnc23
CACTVS 3.341	O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c4nccn4cnc23
ACDLabs 10.04	O=P(O)(O)OCC4OC(n3cnc1c3ncn2ccnc12)CC4O
OpenEye OEToolkits 1.5.0	c1cn2cnc3c(c2n1)ncn3C4CC(C(O4)COP(=O)(O)O)O

Name:

3-[2-DEOXY-RIBOFURANOSYL]-3H-1,3,4,5A,8-PENTAAZA-AS-INDACENE-5'-MONOPHOSPHATE

ZINC:

ZINC000025762090

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).