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BioLiP

PDB CCD ID: DJS
Number of entries in BioLiP: 2
Chemical formula: C24 H34 N4 O4 S
InChI: InChI=1S/C24H34N4O4S/c1-4-16(2)26-21-14-18(15-22(28-21)33(3,31)32)24(30)27-20(13-17-9-6-5-7-10-17)23(29)19-11-8-12-25-19/h5-7,9-10,14-16,19-20,23,25,29H,4,8,11-13H2,1-3H3,(H,26,28)(H,27,30)/t16-,19+,20-,23+/m0/s1
InChIKey: CNZLAHITQXPOEJ-YLTWVVNKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[C@H](C)Nc1cc(cc(n1)[S](C)(=O)=O)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@H]3CCCN3
CACTVS 3.385CC[CH](C)Nc1cc(cc(n1)[S](C)(=O)=O)C(=O)N[CH](Cc2ccccc2)[CH](O)[CH]3CCCN3
OpenEye OEToolkits 2.0.6CC[C@H](C)Nc1cc(cc(n1)S(=O)(=O)C)C(=O)N[C@@H](Cc2ccccc2)[C@@H]([C@H]3CCCN3)O
ACDLabs 12.01c3(S(C)(=O)=O)cc(C(NC(C(C1NCCC1)O)Cc2ccccc2)=O)cc(n3)NC(CC)C
OpenEye OEToolkits 2.0.6CCC(C)Nc1cc(cc(n1)S(=O)(=O)C)C(=O)NC(Cc2ccccc2)C(C3CCCN3)O
Name:2-{[(2S)-butan-2-yl]amino}-N-{(1R,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl}-6-(methylsulfonyl)pyridine-4-carboxamide
ChEMBL: CHEMBL4117641
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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