Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

8P6 : Summary

Code

8P6

One-letter code

X

Molecule name

Hapalindole U

Systematic names

Not Assigned

Formula

C21 H24 N2

Formal charge

0

Molecular weight

304.429 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC1(C)[CH]2CC[C](C)(C=C)[CH]([N+]#[C-])[CH]2c3c[nH]c4cccc1c34
SMILES OpenEye OEToolkits 2.0.6 CC1(c2cccc3c2c(c[nH]3)C4C1CCC(C4[N+]#[C-])(C)C=C)C
Canonical SMILES CACTVS 3.385 CC1(C)[C@H]2CC[C@](C)(C=C)[C@H]([N+]#[C-])[C@@H]2c3c[nH]c4cccc1c34
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@]1(CC[C@H]2[C@H]([C@H]1[N+]#[C-])c3c[nH]c4c3c(ccc4)C2(C)C)C=C

IUPAC InChI

InChI=1S/C21H24N2/c1-6-21(4)11-10-15-18(19(21)22-5)13-12-23-16-9-7-8-14(17(13)16)20(15,2)3/h6-9,12,15,18-19,23H,1,10-11H2,2-4H3/t15-,18+,19+,21-/m0/s1

IUPAC InChI key

SLUFHMQYBPOTFZ-ZRRCRCOKSA-N
8P6

wwPDB Information

Atom count

47 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-08-23

Last modified at

2018-07-13

Status

Released

Obsoleted

Not Assigned