|
378 : Summary
Code
|
378
|
One-letter code
|
X
|
Molecule name
|
methyl ~{N}-[(2~{S})-3,3-dimethyl-1-[2-[(4~{R})-5-[[(2~{S})-3-methyl-1-oxidanylidene-1-(prop-2-enylamino)butan-2-yl]amino]-4-oxidanyl-5-oxidanylidene-4-[(4-prop-2-enylphenyl)methyl]pentyl]-2-[(4-thiophen-2-ylphenyl)methyl]hydrazinyl]-1-oxidanylidene-butan-2-yl]carbamate
|
Systematic names
|
|
Formula
|
C42 H57 N5 O6 S
|
Formal charge
|
0
|
Molecular weight
|
759.997 Da
|
SMILES
|
Type | Program | Version | Descriptor |
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)c3sccc3)C(C)(C)C |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CC(C)C(C(=O)NCC=C)NC(=O)C(CCCN(Cc1ccc(cc1)c2cccs2)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)c3sccc3)C(C)(C)C |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
CC(C)[C@@H](C(=O)NCC=C)NC(=O)[C@@](CCCN(Cc1ccc(cc1)c2cccs2)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)(Cc3ccc(cc3)CC=C)O |
|
IUPAC InChI | InChI=1S/C42H57N5O6S/c1-9-13-30-15-17-31(18-16-30)27-42(52,39(50)44-35(29(3)4)37(48)43-24-10-2)23-12-25-47(46-38(49)36(41(5,6)7)45-40(51)53-8)28-32-19-21-33(22-20-32)34-14-11-26-54-34/h9-11,14-22,26,29,35-36,52H,1-2,12-13,23-25,27-28H2,3-8H3,(H,43,48)(H,44,50)(H,45,51)(H,46,49)/t35-,36+,42+/m0/s1 |
IUPAC InChI key | IBNVZQRVRDNWIL-FCSANXPSSA-N |
|
wwPDB Information |
Atom count
|
111 (54 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2014-02-10
|
Last modified at
|
2019-05-10
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|