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BioLiP

PDB CCD ID: QZ4
Number of entries in BioLiP: 2
Chemical formula: C23 H37 F2 N3 O5
InChI: InChI=1S/C23H37F2N3O5/c24-23(25)9-6-18(7-10-23)33-22(32)28-19(12-15-4-2-1-3-5-15)21(31)27-17(14-29)13-16-8-11-26-20(16)30/h15-19,29H,1-14H2,(H,26,30)(H,27,31)(H,28,32)/t16-,17-,19-/m0/s1
InChIKey: WERUFESDSMNWQU-LNLFQRSKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C1CCC(CC1)C[C@@H](C(=O)N[C@@H](C[C@@H]2CCNC2=O)CO)NC(=O)OC3CCC(CC3)(F)F
OpenEye OEToolkits 2.0.7C1CCC(CC1)CC(C(=O)NC(CC2CCNC2=O)CO)NC(=O)OC3CCC(CC3)(F)F
CACTVS 3.385OC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)OC3CCC(F)(F)CC3
ACDLabs 12.01C(CC1CCCCC1)(C(NC(CC2C(=O)NCC2)CO)=O)NC(=O)OC3CCC(CC3)(F)F
CACTVS 3.385OC[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CCCCC2)NC(=O)OC3CCC(F)(F)CC3
Name:4,4-difluorocyclohexyl [(2S)-3-cyclohexyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate
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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