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BioLiP

PDB CCD ID: I9V
Number of entries in BioLiP: 2
Chemical formula: C14 H16 Cl N5 O4 S
InChI: InChI=1S/C14H16ClN5O4S/c1-14(2,12(21)22)20-25(23,24)7-3-4-8-9(5-7)11(19-13(16)17)18-6-10(8)15/h3-6,20H,1-2H3,(H,21,22)(H4,16,17,18,19)
InChIKey: XSDAXWRCPTYNOD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C(\N)/Nc1c2cc(ccc2c(cn1)Cl)S(=O)(=O)NC(C)(C)C(=O)O
CACTVS 3.385CC(C)(N[S](=O)(=O)c1ccc2c(Cl)cnc(NC(N)=N)c2c1)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)(C(=O)O)NS(=O)(=O)c1ccc2c(c1)c(ncc2Cl)NC(=N)N
Name:2-[(1-carbamimidamido-4-chloranyl-isoquinolin-7-yl)sulfonylamino]-2-methyl-propanoic acid;
UK-371804
ChEMBL: CHEMBL227421
ZINC: ZINC000014960788
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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