Chemical Components in the PDB

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7MB : Summary

Code

7MB

One-letter code

X

Molecule name

Agelastatin A

Systematic names

Not Assigned

Formula

C12 H13 Br N4 O3

Formal charge

0

Molecular weight

341.161 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1C(=O)N[CH]2[CH]3NC(=O)c4ccc(Br)n4[CH]3C[C]12O
SMILES OpenEye OEToolkits 2.0.6 CN1C(=O)NC2C1(CC3C2NC(=O)c4n3c(cc4)Br)O
Canonical SMILES CACTVS 3.385 CN1C(=O)N[C@H]2[C@@H]3NC(=O)c4ccc(Br)n4[C@@H]3C[C@@]12O
Canonical SMILES OpenEye OEToolkits 2.0.6 CN1C(=O)N[C@@H]2[C@]1(C[C@@H]3[C@H]2NC(=O)c4n3c(cc4)Br)O

IUPAC InChI

InChI=1S/C12H13BrN4O3/c1-16-11(19)15-9-8-6(4-12(9,16)20)17-5(10(18)14-8)2-3-7(17)13/h2-3,6,8-9,20H,4H2,1H3,(H,14,18)(H,15,19)/t6-,8-,9+,12+/m1/s1

IUPAC InChI key

MPASKXAEPUAMBS-WJOUQXRDSA-N
7MB

wwPDB Information

Atom count

33 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-11-21

Last modified at

2017-06-23

Status

Released

Obsoleted

Not Assigned