Chemical Components in the PDB

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C8H : Summary

Code

C8H

One-letter code

X

Molecule name

(3~{S},6~{S})-1,4-dimethyl-3-[(4-nitro-1~{H}-indol-3-yl)methyl]-6-(phenylmethyl)piperazine-2,5-dione

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (3~{S},6~{S})-1,4-dimethyl-3-[(4-nitro-1~{H}-indol-3-yl)methyl]-6-(phenylmethyl)piperazine-2,5-dione

Formula

C22 H22 N4 O4

Formal charge

0

Molecular weight

406.434 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1[CH](Cc2ccccc2)C(=O)N(C)[CH](Cc3c[nH]c4cccc(c34)[N+]([O-])=O)C1=O
SMILES OpenEye OEToolkits 2.0.6 CN1C(C(=O)N(C(C1=O)Cc2c[nH]c3c2c(ccc3)[N+](=O)[O-])C)Cc4ccccc4
Canonical SMILES CACTVS 3.385 CN1[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc3c[nH]c4cccc(c34)[N+]([O-])=O)C1=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CN1[C@H](C(=O)N([C@H](C1=O)Cc2c[nH]c3c2c(ccc3)[N+](=O)[O-])C)Cc4ccccc4

IUPAC InChI

InChI=1S/C22H22N4O4/c1-24-18(11-14-7-4-3-5-8-14)21(27)25(2)19(22(24)28)12-15-13-23-16-9-6-10-17(20(15)16)26(29)30/h3-10,13,18-19,23H,11-12H2,1-2H3/t18-,19-/m0/s1

IUPAC InChI key

GJJXGBLNXDIHIQ-OALUTQOASA-N
C8H

wwPDB Information

Atom count

52 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-11-18

Last modified at

2018-12-07

Status

Released

Obsoleted

Not Assigned