Chemical Components in the PDB

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G4K : Summary

Code

G4K

One-letter code

X

Molecule name

Borussertib

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-[2-oxidanylidene-3-[1-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-1~{H}-benzimidazol-5-yl]propanamide

Formula

C36 H34 N6 O3

Formal charge

0

Molecular weight

598.694 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCC(=O)Nc1ccc2NC(=O)N(C3CCN(CC3)Cc4ccc(cc4)c5nc6C=CNC(=O)c6cc5c7ccccc7)c2c1
SMILES OpenEye OEToolkits 2.0.6 CCC(=O)Nc1ccc2c(c1)N(C(=O)N2)C3CCN(CC3)Cc4ccc(cc4)c5c(cc6c(n5)C=CNC6=O)c7ccccc7
Canonical SMILES CACTVS 3.385 CCC(=O)Nc1ccc2NC(=O)N(C3CCN(CC3)Cc4ccc(cc4)c5nc6C=CNC(=O)c6cc5c7ccccc7)c2c1
Canonical SMILES OpenEye OEToolkits 2.0.6 CCC(=O)Nc1ccc2c(c1)N(C(=O)N2)C3CCN(CC3)Cc4ccc(cc4)c5c(cc6c(n5)C=CNC6=O)c7ccccc7

IUPAC InChI

InChI=1S/C36H34N6O3/c1-2-33(43)38-26-12-13-31-32(20-26)42(36(45)40-31)27-15-18-41(19-16-27)22-23-8-10-25(11-9-23)34-28(24-6-4-3-5-7-24)21-29-30(39-34)14-17-37-35(29)44/h3-14,17,20-21,27H,2,15-16,18-19,22H2,1H3,(H,37,44)(H,38,43)(H,40,45)

IUPAC InChI key

NFXSQFADJLOQHR-UHFFFAOYSA-N
G4K

wwPDB Information

Atom count

79 (45 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-08-28

Last modified at

2019-03-15

Status

Released

Obsoleted

Not Assigned