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BioLiP

PDB CCD ID: IFX
Number of entries in BioLiP: 2
Chemical formula: C16 H16 N6 O3
InChI: InChI=1S/C16H16N6O3/c17-16-21-13-12(15(25)22-16)18-7-11(20-13)14(24)19-10(8-23)6-9-4-2-1-3-5-9/h1-5,7,10,23H,6,8H2,(H,19,24)(H3,17,20,21,22,25)/t10-/m0/s1
InChIKey: KWFPHGVJBSZTTG-JTQLQIEISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(CO)NC(=O)c2cnc3c(n2)N=C(NC3=O)N
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[C@@H](CO)NC(=O)c2cnc3c(n2)N=C(NC3=O)N
CACTVS 3.385NC1=Nc2nc(cnc2C(=O)N1)C(=O)N[C@H](CO)Cc3ccccc3
CACTVS 3.385NC1=Nc2nc(cnc2C(=O)N1)C(=O)N[CH](CO)Cc3ccccc3
Name:2-azanyl-4-oxidanylidene-N-[(2S)-1-oxidanyl-3-phenyl-propan-2-yl]-3H-pteridine-7-carboxamide;
(S)-2-amino-N-(1-hydroxy-3-phenylpropan-2-yl)-4-oxo-3,4-dihydropteridine-7-carboxamide
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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