Chemical Components in the PDB

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EN7 : Summary

Code

EN7

One-letter code

X

Molecule name

Safracin A

Systematic names

Not Assigned

Formula

C28 H36 N4 O6

Formal charge

0

Molecular weight

524.609 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1c(C)cc2C[CH]3CN4[CH](CC5=C([CH]4CNC(=O)[CH](C)N)C(=O)C(=C(C)C5=O)OC)[CH](N3C)c2c1O
SMILES OpenEye OEToolkits 2.0.7 Cc1cc2c(c(c1OC)O)C3C4CC5=C(C(N4CC(C2)N3C)CNC(=O)C(C)N)C(=O)C(=C(C5=O)C)OC
Canonical SMILES CACTVS 3.385 COc1c(C)cc2C[C@H]3CN4[C@@H](CC5=C([C@@H]4CNC(=O)[C@H](C)N)C(=O)C(=C(C)C5=O)OC)[C@H](N3C)c2c1O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc2c(c(c1OC)O)[C@@H]3[C@@H]4CC5=C([C@@H](N4CC(C2)N3C)CNC(=O)[C@H](C)N)C(=O)C(=C(C5=O)C)OC

IUPAC InChI

InChI=1S/C28H36N4O6/c1-12-7-15-8-16-11-32-18(22(31(16)4)20(15)24(34)26(12)37-5)9-17-21(19(32)10-30-28(36)14(3)29)25(35)27(38-6)13(2)23(17)33/h7,14,16,18-19,22,34H,8-11,29H2,1-6H3,(H,30,36)/t14-,16-,18-,19-,22-/m0/s1

IUPAC InChI key

AZDDAJXLYMVMAW-FKTFMUQYSA-N
EN7

wwPDB Information

Atom count

74 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-04-21

Last modified at

2023-02-03

Status

Released

Obsoleted

Not Assigned