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BioLiP

PDB CCD ID: X1Z
Number of entries in BioLiP: 2
Chemical formula: C29 H43 F2 N5 O6 S
InChI: InChI=1S/C29H43F2N5O6S/c1-42-17-20(25(39)36-28(10-5-11-28)23(37)27(41)33-16-21-32-14-15-43-21)34-26(40)22(18-6-3-2-4-7-18)35-24(38)19-8-12-29(30,31)13-9-19/h14-15,18-20,22-23,37H,2-13,16-17H2,1H3,(H,33,41)(H,34,40)(H,35,38)(H,36,39)/t20-,22-,23-/m1/s1
InChIKey: UHHQICGXTSMHIU-YMPZKCBVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COCC(C(=O)NC1(CCC1)C(C(=O)NCc2nccs2)O)NC(=O)C(C3CCCCC3)NC(=O)C4CCC(CC4)(F)F
OpenEye OEToolkits 2.0.7COC[C@H](C(=O)NC1(CCC1)[C@@H](C(=O)NCc2nccs2)O)NC(=O)[C@@H](C3CCCCC3)NC(=O)C4CCC(CC4)(F)F
CACTVS 3.385COC[CH](NC(=O)[CH](NC(=O)C1CCC(F)(F)CC1)C2CCCCC2)C(=O)NC3(CCC3)[CH](O)C(=O)NCc4sccn4
CACTVS 3.385COC[C@@H](NC(=O)[C@H](NC(=O)C1CCC(F)(F)CC1)C2CCCCC2)C(=O)NC3(CCC3)[C@H](O)C(=O)NCc4sccn4
Name:~{N}-[(1~{R})-1-cyclohexyl-2-[[(2~{R})-3-methoxy-1-oxidanylidene-1-[[1-[(1~{S})-1-oxidanyl-2-oxidanylidene-2-(1,3-thiazol-2-ylmethylamino)ethyl]cyclobutyl]amino]propan-2-yl]amino]-2-oxidanylidene-ethyl]-4,4-bis(fluoranyl)cyclohexane-1-carboxamide
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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