XGX

(1P)-2'-[(4-carbamimidoylphenyl)carbamoyl]-4'-ethenyl-4-[(2-methylpropyl)carbamoyl][1,1'-biphenyl]-2-carboxylic acid

Created:	2023-11-02
Last modified:	2024-11-27

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1 entries where XGX 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	18

2D diagram of XGX

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Chemical Component Summary
Name	(1P)-2'-[(4-carbamimidoylphenyl)carbamoyl]-4'-ethenyl-4-[(2-methylpropyl)carbamoyl][1,1'-biphenyl]-2-carboxylic acid
Synonyms	BCX2627
Systematic Name (OpenEye OEToolkits)	2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
Formula	C₂₈ H₂₈ N₄ O₄
Molecular Weight	484.546
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1ccc(cc1)C(=N)N)c1cc(C=C)ccc1c1ccc(cc1C(=O)O)C(=O)NCC(C)C
SMILES	CACTVS	3.385	CC(C)CNC(=O)c1ccc(c(c1)C(O)=O)c2ccc(C=C)cc2C(=O)Nc3ccc(cc3)C(N)=N
SMILES	OpenEye OEToolkits	2.0.7	CC(C)CNC(=O)c1ccc(c(c1)C(=O)O)c2ccc(cc2C(=O)Nc3ccc(cc3)C(=N)N)C=C
Canonical SMILES	CACTVS	3.385	CC(C)CNC(=O)c1ccc(c(c1)C(O)=O)c2ccc(C=C)cc2C(=O)Nc3ccc(cc3)C(N)=N
Canonical SMILES	OpenEye OEToolkits	2.0.7	[H]/N=C(\c1ccc(cc1)NC(=O)c2cc(ccc2c3ccc(cc3C(=O)O)C(=O)NCC(C)C)C=C)/N
InChI	InChI	1.06	InChI=1S/C28H28N4O4/c1-4-17-5-11-21(23(13-17)27(34)32-20-9-6-18(7-10-20)25(29)30)22-12-8-19(14-24(22)28(35)36)26(33)31-15-16(2)3/h4-14,16H,1,15H2,2-3H3,(H3,29,30)(H,31,33)(H,32,34)(H,35,36)
InChIKey	InChI	1.06	FCTCJAGJUHHZDO-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL485704
PubChem	22336163
ChEMBL	CHEMBL485704

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