BioLiP

PDB

BioLiP

PDB CCD ID:

YGF

Number of entries in BioLiP:

Chemical formula:

C9 H16 N6 O3

InChI:

InChI=1S/C9H16N6O3/c10-6-13-5-4(3-16)12-7(11)15-2-1-8(17,18)9(5,15)14-6/h4-5,16-18H,1-3H2,(H2,11,12)(H3,10,13,14)/t4-,5-,9-/m0/s1

InChIKey:

VRRIYZJUSNMZMP-PJPYAQQDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC1=N[C@H]2[C@H](CO)N=C(N)N3CCC(O)(O)[C@]23N1
OpenEye OEToolkits 2.0.7	C1CN2C(=N[C@H]([C@H]3[C@]2(C1(O)O)NC(=N3)N)CO)N
OpenEye OEToolkits 2.0.7	C1CN2C(=NC(C3C2(C1(O)O)NC(=N3)N)CO)N
CACTVS 3.385	NC1=N[CH]2[CH](CO)N=C(N)N3CCC(O)(O)[C]23N1
ACDLabs 12.01	NC1=NC(CO)C2N=C(N)NC22N1CCC2(O)O

Name:

(3aS,4R,7R,10aS)-2,6-diamino-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H,10H-pyrrolo[1,2-c]purine-10,10-diol

ChEMBL:

CHEMBL5205795

ZINC:

ZINC000005134156

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).