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BioLiP

PDB CCD ID: 9LD
Number of entries in BioLiP: 2
Chemical formula: C26 H24 N4 O5 S2
InChI: InChI=1S/C26H24N4O5S2/c1-2-35-26(32)18-10-12-19(13-11-18)27-25(31)24-21-17-29(37(33,34)23-9-6-16-36-23)15-14-22(21)28-30(24)20-7-4-3-5-8-20/h3-13,16H,2,14-15,17H2,1H3,(H,27,31)
InChIKey: XNXCVMCHZZGPLW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCOC(=O)c1ccc(cc1)NC(=O)c2c3c(nn2c4ccccc4)CCN(C3)S(=O)(=O)c5cccs5
CACTVS 3.385CCOC(=O)c1ccc(NC(=O)c2n(nc3CCN(Cc23)[S](=O)(=O)c4sccc4)c5ccccc5)cc1
ACDLabs 12.01n3(c1ccccc1)c(C(Nc2ccc(C(OCC)=O)cc2)=O)c4c(n3)CCN(C4)S(=O)(=O)c5cccs5
Name:ethyl 4-({2-phenyl-5-[(thiophen-2-yl)sulfonyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carbonyl}amino)benzoate
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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