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BioLiP

PDB CCD ID: OCI
Number of entries in BioLiP: 1
Chemical formula: C14 H15 Cl N4 O3 S
InChI: InChI=1S/C14H15ClN4O3S/c1-9-2-3-17-8-13(9)18-14(20)6-10-4-11(15)7-12(5-10)19-23(16,21)22/h2-5,7-8,19H,6H2,1H3,(H,18,20)(H2,16,21,22)
InChIKey: NLTIJDKXVUTASZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccncc1NC(=O)Cc2cc(Cl)cc(N[S](N)(=O)=O)c2
OpenEye OEToolkits 2.0.7Cc1ccncc1NC(=O)Cc2cc(cc(c2)Cl)NS(=O)(=O)N
ACDLabs 12.01O=C(Nc1cnccc1C)Cc1cc(NS(N)(=O)=O)cc(Cl)c1
Name:2-(3-chloro-5-sulfamamidophenyl)-N-(4-methylpyridin-3-yl)acetamide
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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