BioLiP

PDB

BioLiP

PDB CCD ID:

L3X

Number of entries in BioLiP:

Chemical formula:

C12 H18 N7 O7 P

InChI:

InChI=1S/C12H18N7O7P/c13-1-6(20)18-7-5(2-25-27(22,23)24)26-12(9(7)21)19-4-17-8-10(14)15-3-16-11(8)19/h3-5,7,9,12,21H,1-2,13H2,(H,18,20)(H2,14,15,16)(H2,22,23,24)/t5-,7-,9-,12-/m1/s1

InChIKey:

LEUUMALNMKNMGX-MUIQIWNUSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=P(O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1NC(=O)CN
OpenEye OEToolkits 2.0.7	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)NC(=O)CN)O)N
CACTVS 3.385	NCC(=O)N[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.7	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)NC(=O)CN)O)N
CACTVS 3.385	NCC(=O)N[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(N)ncnc23

Name:

3'-deoxy-3'-(glycylamino)adenosine 5'-(dihydrogen phosphate)

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).