BioLiP

PDB

BioLiP

PDB CCD ID:

A1IY6

Number of entries in BioLiP:

Chemical formula:

C14 H22 N8 O4 Se

InChI:

InChI=1S/C14H22N8O4Se/c15-5(11(17)25)1-2-27-3-6-8(23)9(24)13(26-6)22-4-19-7-10(16)20-14(18)21-12(7)22/h4-6,8-9,13,23-24H,1-3,15H2,(H2,17,25)(H4,16,18,20,21)/t5-,6+,8+,9+,13+/m0/s1

InChIKey:

MSXIHLRPNLBPQD-YTMOPEAISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)C[Se]CC[C@@H](C(=O)N)N)O)O)N)N
CACTVS 3.385	N[CH](CC[Se]C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)nc(N)nc23)C(N)=O
OpenEye OEToolkits 2.0.7	c1nc2c(nc(nc2n1C3C(C(C(O3)C[Se]CCC(C(=O)N)N)O)O)N)N
CACTVS 3.385	N[C@@H](CC[Se]C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(N)nc23)C(N)=O

Name:

Se-2,6-diaminopurinribosyl-selenohomocysteineamide;
(2S)-2-azanyl-4-[[(2S,3S,4R,5R)-5-[2,6-bis(azanyl)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylselanyl]butanamide;
SeDHA

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).