BioLiP

PDB

BioLiP

PDB CCD ID:

SDE

Number of entries in BioLiP:

Chemical formula:

C14 H22 N5 O8 P

InChI:

InChI=1S/C14H22N5O8P/c20-7-1-11(27-10(7)4-26-28(23,24)25)19-6-17-12-13(15-5-16-14(12)19)18-2-8(21)9(22)3-18/h5-11,20-25,28H,1-4H2/t7-,8-,9-,10+,11+/m0/s1

InChIKey:

AFIPVZHEZSDVQA-LADJIXMOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[CH]1C[CH](O[CH]1CO[PH](O)(O)O)n2cnc3c(ncnc23)N4C[CH](O)[CH](O)C4
OpenEye OEToolkits 1.7.6	c1nc2c(c(n1)N3CC(C(C3)O)O)ncn2C4CC(C(O4)COP(O)(O)O)O
CACTVS 3.385	O[C@H]1C[C@@H](O[C@@H]1CO[PH](O)(O)O)n2cnc3c(ncnc23)N4C[C@H](O)[C@@H](O)C4
OpenEye OEToolkits 1.7.6	c1nc2c(c(n1)N3C[C@@H]([C@H](C3)O)O)ncn2[C@H]4C[C@@H]([C@H](O4)COP(O)(O)O)O
ACDLabs 12.01	n3c1c(ncnc1N2CC(O)C(O)C2)n(c3)C4OC(C(O)C4)COP(O)(O)O

Name:

(S,S)-N6,N6-(2,3-dihydroxy-1,4-butadiyl)-2'-deoxyadenosine-5'-monophosphate

ZINC:

ZINC000098209394

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).