|
M17 : Summary
Code
|
M17
|
One-letter code
|
X
|
Molecule name
|
methyl {(2S)-1-[2-(biphenyl-4-ylmethyl)-2-{(4R)-4-hydroxy-5-{[(2S)-3-methyl-1-oxo-1-(prop-2-en-1-ylamino)butan-2-yl]amino}-5-oxo-4-[4-(prop-2-en-1-yl)benzyl]pentyl}hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate
|
Systematic names
|
|
Formula
|
C44 H59 N5 O6
|
Formal charge
|
0
|
Molecular weight
|
753.969 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=C(NC/C=C)C(NC(=O)C(O)(Cc1ccc(cc1)C\C=C)CCCN(NC(=O)C(NC(=O)OC)C(C)(C)C)Cc2ccc(cc2)c3ccccc3)C(C)C |
SMILES
|
CACTVS |
3.385 |
COC(=O)N[CH](C(=O)NN(CCC[C](O)(Cc1ccc(CC=C)cc1)C(=O)N[CH](C(C)C)C(=O)NCC=C)Cc2ccc(cc2)c3ccccc3)C(C)(C)C |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CC(C)C(C(=O)NCC=C)NC(=O)C(CCCN(Cc1ccc(cc1)c2ccccc2)NC(=O)C(C(C)(C)C)NC(=O)OC)(Cc3ccc(cc3)CC=C)O |
Canonical SMILES
|
CACTVS |
3.385 |
COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccc(CC=C)cc1)C(=O)N[C@@H](C(C)C)C(=O)NCC=C)Cc2ccc(cc2)c3ccccc3)C(C)(C)C |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
CC(C)[C@@H](C(=O)NCC=C)NC(=O)[C@@](CCCN(Cc1ccc(cc1)c2ccccc2)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)(Cc3ccc(cc3)CC=C)O |
|
IUPAC InChI | InChI=1S/C44H59N5O6/c1-9-15-32-18-20-33(21-19-32)29-44(54,41(52)46-37(31(3)4)39(50)45-27-10-2)26-14-28-49(48-40(51)38(43(5,6)7)47-42(53)55-8)30-34-22-24-36(25-23-34)35-16-12-11-13-17-35/h9-13,16-25,31,37-38,54H,1-2,14-15,26-30H2,3-8H3,(H,45,50)(H,46,52)(H,47,53)(H,48,51)/t37-,38+,44+/m0/s1 |
IUPAC InChI key | VXCLCFNUDTXLDD-NAAHQDJQSA-N |
|
wwPDB Information |
Atom count
|
114 (55 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
non-polymer
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2014-01-28
|
Last modified at
|
2014-12-05
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|