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BioLiP

PDB CCD ID: 4MH
Number of entries in BioLiP: 2
Chemical formula: C22 H32 N6 O4 S
InChI: InChI=1S/C22H32N6O4S/c1-2-3-12-24-22-26-14-19(20(28-22)27-16-6-8-17(29)9-7-16)21(30)25-13-15-4-10-18(11-5-15)33(23,31)32/h4-5,10-11,14,16-17,29H,2-3,6-9,12-13H2,1H3,(H,25,30)(H2,23,31,32)(H2,24,26,27,28)/t16-,17-
InChIKey: CQFHCAGCNILQLR-QAQDUYKDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCNc1ncc(c(n1)NC2CCC(CC2)O)C(=O)NCc3ccc(cc3)S(=O)(=O)N
CACTVS 3.385CCCCNc1ncc(C(=O)NCc2ccc(cc2)[S](N)(=O)=O)c(N[CH]3CC[CH](O)CC3)n1
CACTVS 3.385CCCCNc1ncc(C(=O)NCc2ccc(cc2)[S](N)(=O)=O)c(N[C@@H]3CC[C@@H](O)CC3)n1
ACDLabs 12.01O=S(=O)(N)c1ccc(cc1)CNC(=O)c2cnc(nc2NC3CCC(O)CC3)NCCCC
Name:2-(butylamino)-4-[(trans-4-hydroxycyclohexyl)amino]-N-(4-sulfamoylbenzyl)pyrimidine-5-carboxamide
ChEMBL: CHEMBL3093755
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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