Chemical Components in the PDB

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2GM : Summary

Code

2GM

One-letter code

X

Molecule name

Dihydroergotamine

Systematic names

ProgramVersionName
ACDLabs 12.01 (5alpha,5'beta,10alpha)-5'-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman

Formula

C33 H37 N5 O5

Formal charge

0

Molecular weight

583.677 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C6N7C(C(=O)N1CCCC1C7(O)OC6(NC(=O)C4CC5c2cccc3c2c(cn3)CC5N(C)C4)C)Cc8ccccc8
SMILES CACTVS 3.370 CN1C[CH](C[CH]2[CH]1Cc3c[nH]c4cccc2c34)C(=O)N[C]5(C)O[C]6(O)[CH]7CCCN7C(=O)[CH](Cc8ccccc8)N6C5=O
SMILES OpenEye OEToolkits 1.7.6 CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)Cc4ccccc4)NC(=O)C5CC6c7cccc8c7c(c[nH]8)CC6N(C5)C
Canonical SMILES CACTVS 3.370 CN1C[C@@H](C[C@H]2[C@H]1Cc3c[nH]c4cccc2c34)C(=O)N[C@]5(C)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](Cc8ccccc8)N6C5=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)Cc4ccccc4)NC(=O)[C@@H]5C[C@@H]6c7cccc8c7c(c[nH]8)C[C@H]6N(C5)C

IUPAC InChI

InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1

IUPAC InChI key

LUZRJRNZXALNLM-JGRZULCMSA-N
2GM

wwPDB Information

Atom count

80 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-01-17

Last modified at

2013-03-08

Status

Released

Obsoleted

Not Assigned