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BioLiP

PDB CCD ID: IFQ
Number of entries in BioLiP: 2
Chemical formula: C17 H16 N6 O4
InChI: InChI=1S/C17H16N6O4/c18-17-22-13-12(15(25)23-17)19-8-11(20-13)14(24)21-10(16(26)27)7-6-9-4-2-1-3-5-9/h1-5,8,10H,6-7H2,(H,21,24)(H,26,27)(H3,18,20,22,23,25)/t10-/m0/s1
InChIKey: CHPGDIWMRACXGP-JTQLQIEISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC[C@@H](C(=O)O)NC(=O)c2cnc3c(n2)N=C(NC3=O)N
CACTVS 3.385NC1=Nc2nc(cnc2C(=O)N1)C(=O)N[CH](CCc3ccccc3)C(O)=O
CACTVS 3.385NC1=Nc2nc(cnc2C(=O)N1)C(=O)N[C@@H](CCc3ccccc3)C(O)=O
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCC(C(=O)O)NC(=O)c2cnc3c(n2)N=C(NC3=O)N
Name:(2S)-2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]-4-phenyl-butanoic acid;
(S)-2-(2-amino-4-oxo-3,4-dihydropteridine-7-carboxamido)-4-phenylbutanoic acid
ChEMBL: CHEMBL4789697
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).
  • 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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