BioLiP

PDB

BioLiP

PDB CCD ID:

3DA

Number of entries in BioLiP:

Chemical formula:

C10 H14 N5 O6 P

InChI:

InChI=1S/C10H14N5O6P/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(16)1-5(21-10)2-20-22(17,18)19/h3-6,10,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,10+/m0/s1

InChIKey:

XKFCKNDXVMFENB-BAJZRUMYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)C3C(CC(O3)COP(=O)(O)O)O)N
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H](C[C@H](O3)COP(=O)(O)O)O)N
CACTVS 3.341	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)C[CH]3O
CACTVS 3.341	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)C[C@H]3O

Name:

3'-DEOXYADENOSINE-5'-MONOPHOSPHATE

ZINC:

ZINC000013540901

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).