 |
8SB : Summary
Code 
|
8SB
|
One-letter code
|
X
|
Molecule name
|
(3~{S},7~{R},10~{R},13~{S})-4-[[(3~{R},7~{S},10~{S},13~{R})-4-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-en-13-yl]carbonyl]-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid
|
Systematic names
|
|
Formula
|
C35 H40 Cl N5 O7
|
Formal charge
|
0
|
Molecular weight
|
678.174 Da
|
SMILES
|
| Type | Program | Version | Descriptor |
|---|
|
SMILES
|
CACTVS |
3.385 |
CC(=O)N[CH](Cc1ccccc1Cl)C(=O)N2CC[CH]3C=C[CH]4CC[CH](N4C(=O)[CH]23)C(=O)N5CC[CH]6C=C[CH]7CC[CH](N7C(=O)[CH]56)C(O)=O |
|
SMILES
|
OpenEye OEToolkits |
2.0.6 |
CC(=O)NC(Cc1ccccc1Cl)C(=O)N2CCC3C2C(=O)N4C(CCC4C(=O)N5CCC6C5C(=O)N7C(CCC7C(=O)O)C=C6)C=C3 |
|
Canonical SMILES
|
CACTVS |
3.385 |
CC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)N2CC[C@H]3C=C[C@@H]4CC[C@@H](N4C(=O)[C@H]23)C(=O)N5CC[C@@H]6C=C[C@H]7CC[C@H](N7C(=O)[C@@H]56)C(O)=O |
|
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
CC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)N2CC[C@@H]3[C@@H]2C(=O)N4[C@@H](CC[C@@H]4C(=O)N5CC[C@H]6[C@H]5C(=O)N7[C@H](CC[C@H]7C(=O)O)C=C6)C=C3 |
|
IUPAC InChI | InChI=1S/C35H40ClN5O7/c1-19(42)37-26(18-22-4-2-3-5-25(22)36)31(43)38-16-14-20-6-8-23-10-12-27(40(23)33(45)29(20)38)32(44)39-17-15-21-7-9-24-11-13-28(35(47)48)41(24)34(46)30(21)39/h2-9,20-21,23-24,26-30H,10-18H2,1H3,(H,37,42)(H,47,48)/t20-,21+,23-,24+,26+,27-,28+,29-,30+/m1/s1 |
IUPAC InChI key | VTQUUKLGUPHTFW-IDZQPSAXSA-N |
|
wwPDB Information |
Atom count
|
88 (48 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2017-03-02
|
Last modified at
|
2017-05-19
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|
Protein Data Bank 
