I4Q

ethyl (2~{S})-2-benzamido-5-carbamimidamido-pentanoate

Created:	2022-06-03
Last modified:	2024-08-14

Find Related PDB Entry
1 entries where I4Q is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	1
Bond Count	44
Aromatic Bond Count	6

2D diagram of I4Q

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	ethyl (2~{S})-2-benzamido-5-carbamimidamido-pentanoate
Systematic Name (OpenEye OEToolkits)	ethyl (2~{S})-2-benzamido-5-carbamimidamido-pentanoate
Formula	C₁₅ H₂₂ N₄ O₃
Molecular Weight	306.36
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CCOC(=O)[CH](CCCNC(N)=N)NC(=O)c1ccccc1
SMILES	OpenEye OEToolkits	2.0.7	CCOC(=O)C(CCCNC(=N)N)NC(=O)c1ccccc1
Canonical SMILES	CACTVS	3.385	CCOC(=O)[C@H](CCCNC(N)=N)NC(=O)c1ccccc1
Canonical SMILES	OpenEye OEToolkits	2.0.7	[H]/N=C(/N)\NCCC[C@@H](C(=O)OCC)NC(=O)c1ccccc1
InChI	InChI	1.03	InChI=1S/C15H22N4O3/c1-2-22-14(21)12(9-6-10-18-15(16)17)19-13(20)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,19,20)(H4,16,17,18)/t12-/m0/s1
InChIKey	InChI	1.03	YQDHCCVUYCIGSW-LBPRGKRZSA-N

Related Resource References

Resource Name	Reference
PubChem	123880
ChEMBL	CHEMBL2323122

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.