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BioLiP Library

PDB CCD ID: WS6
Number of entries in BioLiP: 4
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:
SoftwareSMILES
CACTVS 3.385C[C@]12CCCC(=O)C1=NC3=C(N2)N=C(N)NC3=O
CACTVS 3.385C[C]12CCCC(=O)C1=NC3=C(N2)N=C(N)NC3=O
OpenEye OEToolkits 1.7.6CC12CCCC(=O)C1=NC3=C(N2)N=C(NC3=O)N
ACDLabs 12.01O=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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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