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BioLiP

PDB CCD ID: 03C
Number of entries in BioLiP: 1
Chemical formula: C23 H26 N4 O3 S
InChI: InChI=1S/C23H26N4O3S/c1-16-6-3-4-9-21(16)27-23(24)20(15-25-27)22(28)19-8-5-7-18(14-19)17-10-12-26(13-11-17)31(2,29)30/h3-9,14-15,17H,10-13,24H2,1-2H3
InChIKey: KOCQZKPUMDARNV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Cc1ccccc1n2ncc(c2N)C(=O)c3cccc(c3)C4CCN(CC4)[S](C)(=O)=O
ACDLabs 12.01O=S(=O)(N4CCC(c3cccc(C(=O)c1c(N)n(nc1)c2ccccc2C)c3)CC4)C
OpenEye OEToolkits 1.7.0Cc1ccccc1n2c(c(cn2)C(=O)c3cccc(c3)C4CCN(CC4)S(=O)(=O)C)N
Name:[5-amino-1-(2-methylphenyl)-1H-pyrazol-4-yl]{3-[1-(methylsulfonyl)piperidin-4-yl]phenyl}methanone
ZINC: ZINC000058638431
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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