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BioLiP

PDB CCD ID: 40Q
Number of entries in BioLiP: 0
Chemical formula: C14 H16 N6 O3
InChI: InChI=1S/C14H16N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,9,16,18H,5-6H2,(H,22,23)(H4,15,17,19,20,21)/t9-/m0/s1
InChIKey: OXIZGFYJYJOABB-VIFPVBQESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC1=NC2=C(N[C@@H](CNc3ccc(cc3)C(O)=O)CN2)C(=O)N1
CACTVS 3.385NC1=NC2=C(N[CH](CNc3ccc(cc3)C(O)=O)CN2)C(=O)N1
ACDLabs 12.01O=C(O)c1ccc(cc1)NCC3NC2=C(N=C(N)NC2=O)NC3
OpenEye OEToolkits 1.7.6c1cc(ccc1C(=O)O)NC[C@H]2CNC3=C(N2)C(=O)NC(=N3)N
OpenEye OEToolkits 1.7.6c1cc(ccc1C(=O)O)NCC2CNC3=C(N2)C(=O)NC(=N3)N
Name:4-({[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoic acid
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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