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BioLiP Library

PDB CCD ID: AGQ
Number of entries in BioLiP: 0
Chemical formula: C10 H13 N5 O4
InChI: InChI=1S/C10H13N5O4/c11-5(9(18)19)1-4-2-6(14-15-10(12)13)8(17)3-7(4)16/h2-3,5,17H,1,11H2,(H,18,19)(H4,12,13,15)/b14-6+/t5-/m0/s1
InChIKey: DVEXRLWHFKQALH-YREIPCOHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370N[CH](CC1=CC(=NNC(N)=N)C(=CC1=O)O)C(O)=O
OpenEye OEToolkits 1.7.0[H]/N=C(\N)/N/N=C/1\C=C(C(=O)C=C1O)C[C@@H](C(=O)O)N
CACTVS 3.370N[C@@H](CC1=CC(=N/NC(N)=N)\C(=CC1=O)O)C(O)=O
OpenEye OEToolkits 1.7.0C1=C(C(=O)C=C(C1=NNC(=N)N)O)CC(C(=O)O)N
ACDLabs 12.01O=C1C=C(O)/C(=N/NC(=[N@H])N)C=C1CC(C(=O)O)N
Name:3-[(3E)-3-(carbamimidoylhydrazono)-4-hydroxy-6-oxocyclohexa-1,4-dien-1-yl]-L-alanine
ZINC: ZINC000103531801
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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