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BioLiP

PDB CCD ID: EL0
Number of entries in BioLiP: 4
Chemical formula: C29 H32 Cl N5 O5 S
InChI: InChI=1S/C29H32ClN5O5S/c1-17-28(18(2)40-32-17)19-8-10-24-23(14-19)31-29(35(24)21-12-13-33(16-21)41(4,37)38)25-6-5-7-27(36)34(25)20-9-11-26(39-3)22(30)15-20/h8-11,14-15,21,25H,5-7,12-13,16H2,1-4H3/t21-,25+/m1/s1
InChIKey: WMRFYICILGNXCX-BWKNWUBXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1Cl)N2[CH](CCCC2=O)c3nc4cc(ccc4n3[CH]5CCN(C5)[S](C)(=O)=O)c6c(C)onc6C
OpenEye OEToolkits 2.0.7Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCN(C4)S(=O)(=O)C)C5CCCC(=O)N5c6ccc(c(c6)Cl)OC
OpenEye OEToolkits 2.0.7Cc1c(c(on1)C)c2ccc3c(c2)nc(n3[C@@H]4CCN(C4)S(=O)(=O)C)[C@@H]5CCCC(=O)N5c6ccc(c(c6)Cl)OC
CACTVS 3.385COc1ccc(cc1Cl)N2[C@@H](CCCC2=O)c3nc4cc(ccc4n3[C@@H]5CCN(C5)[S](C)(=O)=O)c6c(C)onc6C
Name:(6S)-1-(3-chloranyl-4-methoxy-phenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]piperidin-2-one
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)(download the PDF file).
  • 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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