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BioLiP

PDB CCD ID: 3C9
Number of entries in BioLiP: 1
Chemical formula: C16 H24 N6 O3 S
InChI: InChI=1S/C16H24N6O3S/c1-11(2)10-26(24,25)22-7-3-4-12(9-22)19-16(23)21-14-8-18-15-13(20-14)5-6-17-15/h5-6,8,11-12H,3-4,7,9-10H2,1-2H3,(H,17,18)(H2,19,20,21,23)/t12-/m0/s1
InChIKey: UTTDMGAEOAWZGU-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)CS(=O)(=O)N1CCC[C@@H](C1)NC(=O)Nc2cnc3c(n2)cc[nH]3
CACTVS 3.385CC(C)C[S](=O)(=O)N1CCC[CH](C1)NC(=O)Nc2cnc3[nH]ccc3n2
ACDLabs 12.01O=S(=O)(N3CCCC(NC(=O)Nc1nc2c(nc1)ncc2)C3)CC(C)C
CACTVS 3.385CC(C)C[S](=O)(=O)N1CCC[C@@H](C1)NC(=O)Nc2cnc3[nH]ccc3n2
OpenEye OEToolkits 1.7.6CC(C)CS(=O)(=O)N1CCCC(C1)NC(=O)Nc2cnc3c(n2)cc[nH]3
Name:1-{(3S)-1-[(2-methylpropyl)sulfonyl]piperidin-3-yl}-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
ChEMBL: CHEMBL3335685
ZINC: ZINC000068208584

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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