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BioLiP

PDB CCD ID: 25B
Number of entries in BioLiP: 2
Chemical formula: C27 H34 Cl N O4 S
InChI: InChI=1S/C27H34ClNO4S/c1-2-3-9-22(18-19-34(32,33)23-10-5-4-6-11-23)29-27(31)25-13-8-7-12-24(25)26(30)20-14-16-21(28)17-15-20/h4-6,10-11,14-17,22,24-25H,2-3,7-9,12-13,18-19H2,1H3,(H,29,31)/t22-,24+,25+/m0/s1
InChIKey: GOPKEHWOLDXUST-ICDZXHCJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCC[C@@H](CCS(=O)(=O)c1ccccc1)NC(=O)[C@@H]2CCCC[C@H]2C(=O)c3ccc(cc3)Cl
CACTVS 3.341CCCC[CH](CC[S](=O)(=O)c1ccccc1)NC(=O)[CH]2CCCC[CH]2C(=O)c3ccc(Cl)cc3
OpenEye OEToolkits 1.5.0CCCCC(CCS(=O)(=O)c1ccccc1)NC(=O)C2CCCCC2C(=O)c3ccc(cc3)Cl
CACTVS 3.341CCCC[C@@H](CC[S](=O)(=O)c1ccccc1)NC(=O)[C@@H]2CCCC[C@H]2C(=O)c3ccc(Cl)cc3
ACDLabs 10.04O=C(c1ccc(Cl)cc1)C3C(C(=O)NC(CCS(=O)(=O)c2ccccc2)CCCC)CCCC3
Name:(1R,2R)-2-[(4-chlorophenyl)carbonyl]-N-{(1S)-1-[2-(phenylsulfonyl)ethyl]pentyl}cyclohexanecarboxamide;
(1R,2R)-2-(4-chlorobenzoyl)-N-((S,E)-1-(phenylsulfonyl)hept-1-en-3-yl)cyclohexanecarboxamide
ZINC: ZINC000039290215
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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