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BioLiP

PDB CCD ID: TKP
Number of entries in BioLiP: 4
Chemical formula: C27 H40 Cl N3 O5
InChI: InChI=1S/C27H40ClN3O5/c1-27(2,20-9-6-10-21(28)15-20)17-36-26(35)31-23(13-18-7-4-3-5-8-18)25(34)30-22(16-32)14-19-11-12-29-24(19)33/h6,9-10,15,18-19,22-23,32H,3-5,7-8,11-14,16-17H2,1-2H3,(H,29,33)(H,30,34)(H,31,35)/t19-,22-,23-/m0/s1
InChIKey: PQWRUFWLUCFVIF-VJBMBRPKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(COC(=O)NC(CC1CCCCC1)C(=O)NC(CC2CCNC2=O)CO)c3cccc(c3)Cl
CACTVS 3.385CC(C)(COC(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O)c3cccc(Cl)c3
CACTVS 3.385CC(C)(COC(=O)N[CH](CC1CCCCC1)C(=O)N[CH](CO)C[CH]2CCNC2=O)c3cccc(Cl)c3
ACDLabs 12.01CC(C)(COC(=O)NC(CC1CCCCC1)C(NC(CC2C(=O)NCC2)CO)=O)c3cc(ccc3)Cl
OpenEye OEToolkits 2.0.7CC(C)(COC(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)CO)c3cccc(c3)Cl
Name:2-(3-chlorophenyl)-2-methylpropyl [(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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