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BioLiP

PDB CCD ID: 16T
Number of entries in BioLiP: 2
Chemical formula: C22 H22 Cl N3 O6 S
InChI: InChI=1S/C22H22ClN3O6S/c1-14-12-26(22(29)24-21(14)28)16-5-3-9-25(13-16)33(30,31)18-7-8-19(27)20(11-18)32-17-6-2-4-15(23)10-17/h2,4,6-8,10-12,16,27H,3,5,9,13H2,1H3,(H,24,28,29)/t16-/m0/s1
InChIKey: IDMZBDJWQBWWLK-INIZCTEOSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(c2cc(Oc1cccc(Cl)c1)c(O)cc2)N4CCCC(N3C=C(C(=O)NC3=O)C)C4
CACTVS 3.370CC1=CN([C@H]2CCCN(C2)[S](=O)(=O)c3ccc(O)c(Oc4cccc(Cl)c4)c3)C(=O)NC1=O
OpenEye OEToolkits 1.7.6CC1=CN(C(=O)NC1=O)C2CCCN(C2)S(=O)(=O)c3ccc(c(c3)Oc4cccc(c4)Cl)O
CACTVS 3.370CC1=CN([CH]2CCCN(C2)[S](=O)(=O)c3ccc(O)c(Oc4cccc(Cl)c4)c3)C(=O)NC1=O
OpenEye OEToolkits 1.7.6CC1=CN(C(=O)NC1=O)[C@H]2CCCN(C2)S(=O)(=O)c3ccc(c(c3)Oc4cccc(c4)Cl)O
Name:1-[(3S)-1-{[3-(3-chlorophenoxy)-4-hydroxyphenyl]sulfonyl}piperidin-3-yl]-5-methylpyrimidine-2,4(1H,3H)-dione
ChEMBL: CHEMBL2331747
ZINC: ZINC000095586555
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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