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BioLiP

PDB CCD ID: TKV
Number of entries in BioLiP: 4
Chemical formula: C24 H36 Cl N3 O5 S
InChI: InChI=1S/C24H36ClN3O5S/c1-14(2)10-18(21(30)27-19(22(31)34)11-15-8-9-26-20(15)29)28-23(32)33-13-24(3,4)16-6-5-7-17(25)12-16/h5-7,12,14-15,18-19,22,31,34H,8-11,13H2,1-4H3,(H,26,29)(H,27,30)(H,28,32)/t15-,18-,19-,22+/m0/s1
InChIKey: FWBMORCRUXMTGS-SXTKRDDTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)C[C@H](NC(=O)OCC(C)(C)c1cccc(Cl)c1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)S
ACDLabs 12.01CC(COC(=O)NC(C(NC(C(S)O)CC1C(=O)NCC1)=O)CC(C)C)(c2cc(Cl)ccc2)C
CACTVS 3.385CC(C)C[CH](NC(=O)OCC(C)(C)c1cccc(Cl)c1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)S
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)S)NC(=O)OCC(C)(C)c2cccc(c2)Cl
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S)NC(=O)OCC(C)(C)c2cccc(c2)Cl
Name:N~2~-{[2-(3-chlorophenyl)-2-methylpropoxy]carbonyl}-N-{(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}-L-leucinamide
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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