![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
WBV : Summary
Code ![](/pdbe/static/images/help.png)
|
WBV
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
(2S)-tert-butoxy{4-(4-chlorophenyl)-2,3,6-trimethyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl}acetic acid
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C27 H31 Cl N4 O3
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
495.013 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
Cc3nc4n(Cc1cnn(C)c1)c(C)c(C)c4c(c2ccc(cc2)Cl)c3C(C(O)=O)OC(C)(C)C |
SMILES
|
CACTVS |
3.385 |
Cn1cc(Cn2c(C)c(C)c3c2nc(C)c([CH](OC(C)(C)C)C(O)=O)c3c4ccc(Cl)cc4)cn1 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
Cc1c(n(c2c1c(c(c(n2)C)C(C(=O)O)OC(C)(C)C)c3ccc(cc3)Cl)Cc4cnn(c4)C)C |
Canonical SMILES
|
CACTVS |
3.385 |
Cn1cc(Cn2c(C)c(C)c3c2nc(C)c([C@H](OC(C)(C)C)C(O)=O)c3c4ccc(Cl)cc4)cn1 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
Cc1c(n(c2c1c(c(c(n2)C)[C@@H](C(=O)O)OC(C)(C)C)c3ccc(cc3)Cl)Cc4cnn(c4)C)C |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C27H31ClN4O3/c1-15-17(3)32(14-18-12-29-31(7)13-18)25-21(15)23(19-8-10-20(28)11-9-19)22(16(2)30-25)24(26(33)34)35-27(4,5)6/h8-13,24H,14H2,1-7H3,(H,33,34)/t24-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | GNRDGAWRAIJOSU-DEOSSOPVSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
66 (35 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)
|
2020-10-12
|
Last modified at ![](/pdbe/static/images/help.png)
|
2023-01-25
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|