![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
A1H8G : Summary
Code ![](/pdbe/static/images/help.png)
|
A1H8G
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
ethyl (9~{R})-2-methoxy-4-oxidanylidene-9-[[(1~{S})-1-phenylethyl]-[(2-propan-2-ylphenyl)carbamoyl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C30 H36 N4 O5
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
532.631 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
CACTVS |
3.385 |
CCOC(=O)C1=C(OC)N=C2[CH](CCCN2C1=O)N([CH](C)c3ccccc3)C(=O)Nc4ccccc4C(C)C |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CCOC(=O)C1=C(N=C2C(CCCN2C1=O)N(C(C)c3ccccc3)C(=O)Nc4ccccc4C(C)C)OC |
Canonical SMILES
|
CACTVS |
3.385 |
CCOC(=O)C1=C(OC)N=C2[C@@H](CCCN2C1=O)N([C@@H](C)c3ccccc3)C(=O)Nc4ccccc4C(C)C |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
CCOC(=O)C1=C(N=C2[C@@H](CCCN2C1=O)N([C@@H](C)c3ccccc3)C(=O)Nc4ccccc4C(C)C)OC |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C30H36N4O5/c1-6-39-29(36)25-27(38-5)32-26-24(17-12-18-33(26)28(25)35)34(20(4)21-13-8-7-9-14-21)30(37)31-23-16-11-10-15-22(23)19(2)3/h7-11,13-16,19-20,24H,6,12,17-18H2,1-5H3,(H,31,37) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | MLCVKHFILIDRCO-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
75 (39 without Hydrogen)
|
Polymer type ![](/pdbe/static/images/help.png)
|
Bound ligand
|
Type description ![](/pdbe/static/images/help.png)
|
non-polymer
|
Type code ![](/pdbe/static/images/help.png)
|
HETAIN
|
Is modified ![](/pdbe/static/images/help.png)
|
No
|
Standard parent ![](/pdbe/static/images/help.png)
|
Not Assigned
|
Defined at ![](/pdbe/static/images/help.png)
|
2024-04-16
|
Last modified at ![](/pdbe/static/images/help.png)
|
2024-05-31
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|