|
A1APA : Summary
Code
|
A1APA
|
One-letter code
|
X
|
Molecule name
|
cobicistat
|
Synonyms
|
(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
|
Systematic names
|
|
Formula
|
C40 H53 N7 O5 S2
|
Formal charge
|
0
|
Molecular weight
|
776.023 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
CC(C)c1nc(CN(C)C(=O)NC(CCN2CCOCC2)C(=O)NC(Cc2ccccc2)CCC(Cc2ccccc2)NC(=O)OCc2cncs2)cs1 |
SMILES
|
CACTVS |
3.385 |
CC(C)c1scc(CN(C)C(=O)N[CH](CCN2CCOCC2)C(=O)N[CH](CC[CH](Cc3ccccc3)NC(=O)OCc4scnc4)Cc5ccccc5)n1 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CC(C)c1nc(cs1)CN(C)C(=O)NC(CCN2CCOCC2)C(=O)NC(CCC(Cc3ccccc3)NC(=O)OCc4cncs4)Cc5ccccc5 |
Canonical SMILES
|
CACTVS |
3.385 |
CC(C)c1scc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc3ccccc3)NC(=O)OCc4scnc4)Cc5ccccc5)n1 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
CC(C)c1nc(cs1)CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc3ccccc3)NC(=O)OCc4cncs4)Cc5ccccc5 |
|
IUPAC 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 |
IUPAC InChI key | ZCIGNRJZKPOIKD-CQXVEOKZSA-N |
|
wwPDB Information |
Atom count
|
107 (54 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
non-polymer
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2024-04-20
|
Last modified at
|
2024-06-28
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|