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BioLiP

PDB CCD ID: 44V
Number of entries in BioLiP: 3
Chemical formula: C7 H11 N5 O
InChI: InChI=1S/C7H11N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h3,10H,2H2,1H3,(H4,8,9,11,12,13)/t3-/m0/s1
InChIKey: HWOZEJJVUCALGB-VKHMYHEASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 1.9.2		C[C@H]1CNC2=C(N1)C(=O)NC(=N2)N
OpenEye OEToolkits 1.9.2CC1CNC2=C(N1)C(=O)NC(=N2)N
ACDLabs 12.01O=C1C2=C(N=C(N)N1)NCC(N2)C
CACTVS 3.385C[CH]1CNC2=C(N1)C(=O)NC(=N2)N
Name:(6S)-2-amino-6-methyl-5,6,7,8-tetrahydropteridin-4(3H)-one
ZINC: ZINC000013508950
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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