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BioLiP

PDB CCD ID: 4C6
Number of entries in BioLiP: 2
Chemical formula: C22 H25 N3 O5 S
InChI: InChI=1S/C22H25N3O5S/c1-13-4-6-16(7-5-13)12-17-8-10-25(11-9-17)19-18(20(26)21(19)27)24-31(28,29)22-14(2)23-30-15(22)3/h4-7,17,24H,8-12H2,1-3H3
InChIKey: DJQHTHRCUXNHLQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1ccc(cc1)CC2CCN(CC2)C3=C(C(=O)C3=O)NS(=O)(=O)c4c(noc4C)C
CACTVS 3.385Cc1ccc(CC2CCN(CC2)C3=C(N[S](=O)(=O)c4c(C)onc4C)C(=O)C3=O)cc1
ACDLabs 12.01C4(NS(c1c(C)onc1C)(=O)=O)=C(N3CCC(Cc2ccc(cc2)C)CC3)C(=O)C4=O
Name:3,5-dimethyl-N-{2-[4-(4-methylbenzyl)piperidin-1-yl]-3,4-dioxocyclobut-1-en-1-yl}-1,2-oxazole-4-sulfonamide
ChEMBL: CHEMBL3427509
ZINC: ZINC000221806450
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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