BioLiP

PDB

BioLiP

PDB CCD ID:

WS7

Number of entries in BioLiP:

Chemical formula:

C11 H15 N5 O

InChI:

InChI=1S/C11H15N5O/c1-11-5-3-2-4-6(11)13-7-8(16-11)14-10(12)15-9(7)17/h2-5H2,1H3,(H4,12,14,15,16,17)/t11-/m0/s1

InChIKey:

XYPFLEQXXSUWGL-NSHDSACASA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@]12CCCCC1=NC3=C(N2)N=C(N)NC3=O
OpenEye OEToolkits 1.7.6	CC12CCCCC1=NC3=C(N2)N=C(NC3=O)N
CACTVS 3.385	C[C]12CCCCC1=NC3=C(N2)N=C(N)NC3=O
ACDLabs 12.01	O=C2C=3N=C1CCCCC1(NC=3N=C(N)N2)C

Name:

(9aS)-2-amino-9a-methyl-6,7,8,9,9a,10-hexahydrobenzo[g]pteridin-4(3H)-one

ZINC:

ZINC000098209590

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).