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BioLiP

PDB CCD ID: K2X
Number of entries in BioLiP: 1
Chemical formula: C24 H34 Cl N3 O5 S
InChI: InChI=1S/C24H34ClN3O5S/c25-18-8-4-7-16(11-18)14-33-24(32)28-19(12-15-5-2-1-3-6-15)22(30)27-20(23(31)34)13-17-9-10-26-21(17)29/h4,7-8,11,15,17,19-20,23,31,34H,1-3,5-6,9-10,12-14H2,(H,26,29)(H,27,30)(H,28,32)/t17-,19-,20-,23-/m0/s1
InChIKey: JHCCETMXTYSPGK-UDSSINMLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)COC(=O)NC(CC2CCCCC2)C(=O)NC(CC3CCNC3=O)C(O)S
CACTVS 3.385O[C@@H](S)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)OCc3cccc(Cl)c3
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)COC(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)S
CACTVS 3.385O[CH](S)[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CCCCC2)NC(=O)OCc3cccc(Cl)c3
ACDLabs 12.01Clc1cccc(c1)COC(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCNC1=O)C(O)S
Name:(3-chlorophenyl)methyl [(2S)-3-cyclohexyl-1-({(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-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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