Chemical Components in the PDB

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24X : Summary

Code

24X

One-letter code

X

Molecule name

2'-((5-CARBAMIMIDOYLPYRIDIN-2-YLAMINO)METHYL)-4-(ISOBUTYLCARBAMOYL)-4'-VINYLBIPHENYL-2-CARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 2'-{[(5-carbamimidoylpyridin-2-yl)amino]methyl}-4'-ethenyl-4-[(2-methylpropyl)carbamoyl]biphenyl-2-carboxylic acid
OpenEye OEToolkits 1.5.0 2-[2-[[(5-carbamimidoylpyridin-2-yl)amino]methyl]-4-ethenyl-phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid

Formula

C27 H29 N5 O3

Formal charge

0

Molecular weight

471.551 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NCC(C)C)c1ccc(c(C(=O)O)c1)c2c(cc(\C=C)cc2)CNc3ncc(cc3)C(=[N@H])N
SMILES CACTVS 3.341 CC(C)CNC(=O)c1ccc(c2ccc(C=C)cc2CNc3ccc(cn3)C(N)=N)c(c1)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 [H]N=C(c1ccc(nc1)NCc2cc(ccc2c3ccc(cc3C(=O)O)C(=O)NCC(C)C)C=C)N
Canonical SMILES CACTVS 3.341 CC(C)CNC(=O)c1ccc(c2ccc(C=C)cc2CNc3ccc(cn3)C(N)=N)c(c1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 [H]/N=C(/c1ccc(nc1)NCc2cc(ccc2c3ccc(cc3C(=O)O)C(=O)NCC(C)C)C=C)\N

IUPAC InChI

InChI=1S/C27H29N5O3/c1-4-17-5-8-21(20(11-17)15-31-24-10-7-19(14-30-24)25(28)29)22-9-6-18(12-23(22)27(34)35)26(33)32-13-16(2)3/h4-12,14,16H,1,13,15H2,2-3H3,(H3,28,29)(H,30,31)(H,32,33)(H,34,35)

IUPAC InChI key

HHFWQMFTPDFWLM-UHFFFAOYSA-N
24X

wwPDB Information

Atom count

64 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-02-26

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned