Chemical Components in the PDB

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4CC : Summary

Code

4CC

One-letter code

X

Molecule name

N-[(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-pyridin-2-yl-beta-alanine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-pyridin-2-yl-beta-alanine
OpenEye OEToolkits 1.9.2 3-[[2-[[(4-carbamimidoylphenyl)amino]methyl]-1-methyl-benzimidazol-5-yl]carbonyl-pyridin-2-yl-amino]propanoic acid

Formula

C25 H25 N7 O3

Formal charge

0

Molecular weight

471.511 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2(C)c(CNc1ccc(cc1)/C(N)=N)nc3cc(ccc23)C(N(c4ncccc4)CCC(=O)O)=O
SMILES CACTVS 3.385 Cn1c(CNc2ccc(cc2)C(N)=N)nc3cc(ccc13)C(=O)N(CCC(O)=O)c4ccccn4
SMILES OpenEye OEToolkits 1.9.2 Cn1c2ccc(cc2nc1CNc3ccc(cc3)C(=N)N)C(=O)N(CCC(=O)O)c4ccccn4
Canonical SMILES CACTVS 3.385 Cn1c(CNc2ccc(cc2)C(N)=N)nc3cc(ccc13)C(=O)N(CCC(O)=O)c4ccccn4
Canonical SMILES OpenEye OEToolkits 1.9.2 [H]/N=C(\c1ccc(cc1)NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)O)c4ccccn4)/N

IUPAC InChI

InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)

IUPAC InChI key

YBSJFWOBGCMAKL-UHFFFAOYSA-N
4CC

wwPDB Information

Atom count

60 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-02-27

Last modified at

2015-03-06

Status

Released

Obsoleted

Not Assigned