Chemical Components in the PDB

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RN9 : Summary

Code

RN9

One-letter code

X

Molecule name

3-[3-[[1-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2,5-bis(oxidanylidene)pyrrol-3-yl]amino]phenyl]-~{N}-(3-chloranyl-4-methyl-phenyl)propanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-[3-[[1-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2,5-bis(oxidanylidene)pyrrol-3-yl]amino]phenyl]-~{N}-(3-chloranyl-4-methyl-phenyl)propanamide

Formula

C25 H23 Cl N4 O5

Formal charge

0

Molecular weight

494.927 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1ccc(NC(=O)CCc2cccc(NC3=CC(=O)N([CH]4CCC(=O)NC4=O)C3=O)c2)cc1Cl
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1Cl)NC(=O)CCc2cccc(c2)NC3=CC(=O)N(C3=O)C4CCC(=O)NC4=O
Canonical SMILES CACTVS 3.385 Cc1ccc(NC(=O)CCc2cccc(NC3=CC(=O)N([C@H]4CCC(=O)NC4=O)C3=O)c2)cc1Cl
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1Cl)NC(=O)CCc2cccc(c2)NC3=CC(=O)N(C3=O)[C@H]4CCC(=O)NC4=O

IUPAC InChI

InChI=1S/C25H23ClN4O5/c1-14-5-7-17(12-18(14)26)28-21(31)9-6-15-3-2-4-16(11-15)27-19-13-23(33)30(25(19)35)20-8-10-22(32)29-24(20)34/h2-5,7,11-13,20,27H,6,8-10H2,1H3,(H,28,31)(H,29,32,34)/t20-/m0/s1

IUPAC InChI key

YDYSAFPHVGVORZ-FQEVSTJZSA-N
RN9

wwPDB Information

Atom count

58 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-02-12

Last modified at

2021-05-28

Status

Released

Obsoleted

Not Assigned