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BioLiP

PDB CCD ID: A1APA
Number of entries in BioLiP: 1
Chemical formula: C40 H53 N7 O5 S2
InChI: InChI=1S/C40H53N7O5S2/c1-29(2)38-43-34(27-53-38)25-46(3)39(49)45-36(16-17-47-18-20-51-21-19-47)37(48)42-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)44-40(50)52-26-35-24-41-28-54-35/h4-13,24,27-29,32-33,36H,14-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)/t32-,33-,36+/m1/s1
InChIKey: ZCIGNRJZKPOIKD-CQXVEOKZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)c1nc(cs1)CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc3ccccc3)NC(=O)OCc4cncs4)Cc5ccccc5
ACDLabs 12.01CC(C)c1nc(CN(C)C(=O)NC(CCN2CCOCC2)C(=O)NC(Cc2ccccc2)CCC(Cc2ccccc2)NC(=O)OCc2cncs2)cs1
OpenEye OEToolkits 2.0.7CC(C)c1nc(cs1)CN(C)C(=O)NC(CCN2CCOCC2)C(=O)NC(CCC(Cc3ccccc3)NC(=O)OCc4cncs4)Cc5ccccc5
CACTVS 3.385CC(C)c1scc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc3ccccc3)NC(=O)OCc4scnc4)Cc5ccccc5)n1
CACTVS 3.385CC(C)c1scc(CN(C)C(=O)N[CH](CCN2CCOCC2)C(=O)N[CH](CC[CH](Cc3ccccc3)NC(=O)OCc4scnc4)Cc5ccccc5)n1
Name:cobicistat;
(1,3-thiazol-5-yl)methyl {(2R,5R)-5-[(2S)-2-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamamido)-4-(morpholin-4-yl)butanamido]-1,6-diphenylhexan-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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