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BioLiP

PDB CCD ID: DAW
Number of entries in BioLiP: 1
Chemical formula: C21 H24 N6 O4 S2
InChI: InChI=1S/C21H24N6O4S2/c22-33(30,31)17-9-7-16(8-10-17)21(29)25-20(15-5-2-1-3-6-15)18-13-24-26-27(18)14-19(28)23-11-4-12-32/h1-3,5-10,13,20,32H,4,11-12,14H2,(H,23,28)(H,25,29)(H2,22,30,31)/t20-/m0/s1
InChIKey: SQLGLXFRIDQRKD-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370N[S](=O)(=O)c1ccc(cc1)C(=O)N[C@@H](c2ccccc2)c3cnnn3CC(=O)NCCCS
CACTVS 3.370N[S](=O)(=O)c1ccc(cc1)C(=O)N[CH](c2ccccc2)c3cnnn3CC(=O)NCCCS
OpenEye OEToolkits 1.7.2c1ccc(cc1)C(c2cnnn2CC(=O)NCCCS)NC(=O)c3ccc(cc3)S(=O)(=O)N
ACDLabs 12.01O=C(NCCCS)Cn1nncc1C(c2ccccc2)NC(=O)c3ccc(cc3)S(=O)(=O)N
OpenEye OEToolkits 1.7.2c1ccc(cc1)[C@@H](c2cnnn2CC(=O)NCCCS)NC(=O)c3ccc(cc3)S(=O)(=O)N
Name:N-[(S)-(1-{2-oxo-2-[(3-sulfanylpropyl)amino]ethyl}-1H-1,2,3-triazol-5-yl)(phenyl)methyl]-4-sulfamoylbenzamide
ZINC: ZINC000066165959
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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