|
Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.
50B : Summary
Code
|
50B
|
One-letter code
|
X
|
Molecule name
|
13-diphenylalkyl Berberine
|
Systematic names
|
|
Formula
|
C36 H34 N O4
|
Formal charge
|
1
|
Molecular weight
|
544.659 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O1COc2c1cc5c(c2)c4c(c3c(c(OC)c(OC)cc3)c[n+]4CC5)CCCC(c6ccccc6)c7ccccc7 |
SMILES
|
CACTVS |
3.385 |
COc1ccc2c(CCCC(c3ccccc3)c4ccccc4)c5c6cc7OCOc7cc6CC[n+]5cc2c1OC |
SMILES
|
OpenEye OEToolkits |
1.9.2 |
COc1ccc2c(c1OC)c[n+]3c(c2CCCC(c4ccccc4)c5ccccc5)-c6cc7c(cc6CC3)OCO7 |
Canonical SMILES
|
CACTVS |
3.385 |
COc1ccc2c(CCCC(c3ccccc3)c4ccccc4)c5c6cc7OCOc7cc6CC[n+]5cc2c1OC |
Canonical SMILES
|
OpenEye OEToolkits |
1.9.2 |
COc1ccc2c(c1OC)c[n+]3c(c2CCCC(c4ccccc4)c5ccccc5)-c6cc7c(cc6CC3)OCO7 |
|
IUPAC InChI | InChI=1S/C36H34NO4/c1-38-32-17-16-28-29(15-9-14-27(24-10-5-3-6-11-24)25-12-7-4-8-13-25)35-30-21-34-33(40-23-41-34)20-26(30)18-19-37(35)22-31(28)36(32)39-2/h3-8,10-13,16-17,20-22,27H,9,14-15,18-19,23H2,1-2H3/q+1 |
IUPAC InChI key | GTWMZDSMZWCFBR-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count
|
75 (41 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2015-07-03
|
Last modified at
|
2016-07-15
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|