Chemical Components in the PDB

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RVU : Summary

Code

RVU

One-letter code

X

Molecule name

~{N}-(1~{H}-benzimidazol-2-yl)-1-(2-methoxy-5-methyl-phenyl)-5-oxidanylidene-pyrrolidine-3-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 3.1.0.0 ~{N}-(1~{H}-benzimidazol-2-yl)-1-(2-methoxy-5-methyl-phenyl)-5-oxidanylidene-pyrrolidine-3-carboxamide

Formula

C20 H20 N4 O3

Formal charge

0

Molecular weight

364.398 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(C)cc1N2C[CH](CC2=O)C(=O)Nc3[nH]c4ccccc4n3
SMILES OpenEye OEToolkits 3.1.0.0 Cc1ccc(c(c1)N2CC(CC2=O)C(=O)Nc3[nH]c4ccccc4n3)OC
Canonical SMILES CACTVS 3.385 COc1ccc(C)cc1N2C[C@H](CC2=O)C(=O)Nc3[nH]c4ccccc4n3
Canonical SMILES OpenEye OEToolkits 3.1.0.0 Cc1ccc(c(c1)N2CC(CC2=O)C(=O)Nc3[nH]c4ccccc4n3)OC

IUPAC InChI

InChI=1S/C20H20N4O3/c1-12-7-8-17(27-2)16(9-12)24-11-13(10-18(24)25)19(26)23-20-21-14-5-3-4-6-15(14)22-20/h3-9,13H,10-11H2,1-2H3,(H2,21,22,23,26)/t13-/m0/s1

IUPAC InChI key

XSNQFQPVHIAZMA-ZDUSSCGKSA-N
RVU

wwPDB Information

Atom count

47 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-12-07

Last modified at

2023-09-08

Status

Released

Obsoleted

Not Assigned