Chemical Components in the PDB

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H63 : Summary

Code

H63

One-letter code

X

Molecule name

(2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]hexanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]hexanamide

Formula

C22 H29 N3 O4

Formal charge

0

Molecular weight

399.483 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCC[CH](NC(=O)C=Cc1ccccc1)C(=O)N[CH](C[CH]2CCNC2=O)C=O
SMILES OpenEye OEToolkits 2.0.7 CCCCC(C(=O)NC(CC1CCNC1=O)C=O)NC(=O)C=Cc2ccccc2
Canonical SMILES CACTVS 3.385 CCCC[C@H](NC(=O)\C=C\c1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCC[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)NC(=O)/C=C/c2ccccc2

IUPAC InChI

InChI=1S/C22H29N3O4/c1-2-3-9-19(25-20(27)11-10-16-7-5-4-6-8-16)22(29)24-18(15-26)14-17-12-13-23-21(17)28/h4-8,10-11,15,17-19H,2-3,9,12-14H2,1H3,(H,23,28)(H,24,29)(H,25,27)/b11-10+/t17-,18-,19-/m0/s1

IUPAC InChI key

GJOOPPJNXSQMMK-BMBPZZTMSA-N

Has sub-components

 ELL
H63

wwPDB Information

Atom count

58 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-11-17

Last modified at

2021-11-19

Status

Released

Obsoleted

Not Assigned