Chemical Components in the PDB

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H8U : Summary

Code

H8U

One-letter code

X

Molecule name

Paraherquamide A

Systematic names

Not Assigned

Formula

C28 H35 N3 O5

Formal charge

0

Molecular weight

493.595 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1C(=O)[C]23C[CH]4C(C)(C)[C]5(C[C]14CN2CC[C]3(C)O)C(=O)Nc6c7OC=CC(C)(C)Oc7ccc56
SMILES OpenEye OEToolkits 2.0.7 CC1(C=COc2c(ccc3c2NC(=O)C34CC56CN7CCC(C7(CC5C4(C)C)C(=O)N6C)(C)O)O1)C
Canonical SMILES CACTVS 3.385 CN1C(=O)[C@]23C[C@H]4C(C)(C)[C@@]5(C[C@]14CN2CC[C@@]3(C)O)C(=O)Nc6c7OC=CC(C)(C)Oc7ccc56
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@]1(CCN2[C@]13C[C@@H]4[C@](C2)(C[C@@]5(C4(C)C)c6ccc7c(c6NC5=O)OC=CC(O7)(C)C)N(C3=O)C)O

IUPAC InChI

InChI=1S/C28H35N3O5/c1-23(2)10-12-35-20-17(36-23)8-7-16-19(20)29-21(32)27(16)14-26-15-31-11-9-25(5,34)28(31,22(33)30(26)6)13-18(26)24(27,3)4/h7-8,10,12,18,34H,9,11,13-15H2,1-6H3,(H,29,32)/t18-,25+,26+,27+,28-/m0/s1

IUPAC InChI key

UVZZDDLIOJPDKX-ITKQZBBDSA-N
H8U

wwPDB Information

Atom count

71 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-11-27

Last modified at

2021-11-19

Status

Released

Obsoleted

Not Assigned