BioLiP

PDB

BioLiP

PDB CCD ID:

WS6

Number of entries in BioLiP:

Chemical formula:

C11 H13 N5 O2

InChI:

InChI=1S/C11H13N5O2/c1-11-4-2-3-5(17)7(11)13-6-8(16-11)14-10(12)15-9(6)18/h2-4H2,1H3,(H4,12,14,15,16,18)/t11-/m0/s1

InChIKey:

FFUUFCSJQNSUEJ-NSHDSACASA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@]12CCCC(=O)C1=NC3=C(N2)N=C(N)NC3=O
CACTVS 3.385	C[C]12CCCC(=O)C1=NC3=C(N2)N=C(N)NC3=O
OpenEye OEToolkits 1.7.6	CC12CCCC(=O)C1=NC3=C(N2)N=C(NC3=O)N
ACDLabs 12.01	O=C2C=3N=C1C(=O)CCCC1(NC=3N=C(N)N2)C

Name:

(9aS)-2-amino-9a-methyl-8,9,9a,10-tetrahydrobenzo[g]pteridine-4,6(3H,7H)-dione

ZINC:

ZINC000098209588

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).