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BioLiP

PDB CCD ID: DVY
Number of entries in BioLiP: 1
Chemical formula: C21 H18 N8 O5 S
InChI: InChI=1S/C21H18N8O5S/c22-19-27-20(25-14-5-7-16(8-6-14)35(23,33)34)28-29(19)21(32)26-15-3-1-12(2-4-15)13-9-10-24-17(11-13)18(30)31/h1-11H,(H,26,32)(H,30,31)(H2,23,33,34)(H3,22,25,27,28)
InChIKey: HJIMKTSYKCAAPM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1c2ccnc(c2)C(=O)O)NC(=O)n3c(nc(n3)Nc4ccc(cc4)S(=O)(=O)N)N
ACDLabs 12.01O=C(Nc1ccc(cc1)c1ccnc(c1)C(=O)O)n1nc(Nc2ccc(cc2)S(N)(=O)=O)nc1N
CACTVS 3.385Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=O)Nc3ccc(cc3)c4ccnc(c4)C(O)=O
Name:4-(4-{[5-amino-3-(4-sulfamoylanilino)-1H-1,2,4-triazole-1-carbonyl]amino}phenyl)pyridine-2-carboxylic 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).
  • 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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