24X

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

Created:	2007-02-26
Last modified:	2011-06-04

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1 entries where 24X is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	64
Chiral Atom Count	0
Bond Count	66
Aromatic Bond Count	19

2D diagram of 24X

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Chemical Component Summary
Name	2'-((5-CARBAMIMIDOYLPYRIDIN-2-YLAMINO)METHYL)-4-(ISOBUTYLCARBAMOYL)-4'-VINYLBIPHENYL-2-CARBOXYLIC ACID
Systematic Name (OpenEye OEToolkits)	2-[2-[[(5-carbamimidoylpyridin-2-yl)amino]methyl]-4-ethenyl-phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
Formula	C₂₇ H₂₉ N₅ O₃
Molecular Weight	471.551
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
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
InChI	InChI	1.03	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)
InChIKey	InChI	1.03	HHFWQMFTPDFWLM-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	9912630

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.