I1F

{5-[N-(4-carbamimidoylbenzoyl)-4-nitro-L-phenylalanyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-2-yl}acetic acid

Created:	2022-01-05
Last modified:	2022-08-17

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2 entries where I1F is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	63
Chiral Atom Count	1
Bond Count	66
Aromatic Bond Count	17

2D diagram of I1F

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Chemical Component Summary
Name	{5-[N-(4-carbamimidoylbenzoyl)-4-nitro-L-phenylalanyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-2-yl}acetic acid
Systematic Name (OpenEye OEToolkits)	2-[5-[(2~{S})-2-[(4-carbamimidoylphenyl)carbonylamino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-2-yl]ethanoic acid
Formula	C₂₅ H₂₅ N₇ O₆
Molecular Weight	519.509
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N=C(N)c1ccc(cc1)C(=O)NC(Cc1ccc(cc1)[N+]([O-])=O)C(=O)N1Cc2cn(nc2CC1)CC(=O)O
SMILES	CACTVS	3.385	NC(=N)c1ccc(cc1)C(=O)N[CH](Cc2ccc(cc2)[N+]([O-])=O)C(=O)N3CCc4nn(CC(O)=O)cc4C3
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CC(C(=O)N2CCc3c(cn(n3)CC(=O)O)C2)NC(=O)c4ccc(cc4)C(=N)N)[N+](=O)[O-]
Canonical SMILES	CACTVS	3.385	NC(=N)c1ccc(cc1)C(=O)N[C@@H](Cc2ccc(cc2)[N+]([O-])=O)C(=O)N3CCc4nn(CC(O)=O)cc4C3
Canonical SMILES	OpenEye OEToolkits	2.0.7	[H]/N=C(/c1ccc(cc1)C(=O)N[C@@H](Cc2ccc(cc2)[N+](=O)[O-])C(=O)N3CCc4c(cn(n4)CC(=O)O)C3)\N
InChI	InChI	1.03	InChI=1S/C25H25N7O6/c26-23(27)16-3-5-17(6-4-16)24(35)28-21(11-15-1-7-19(8-2-15)32(37)38)25(36)30-10-9-20-18(12-30)13-31(29-20)14-22(33)34/h1-8,13,21H,9-12,14H2,(H3,26,27)(H,28,35)(H,33,34)/t21-/m0/s1
InChIKey	InChI	1.03	ZQZLGBZLYCAJEL-NRFANRHFSA-N

Related Resource References

Resource Name	Reference
PubChem	9809459
ChEMBL	CHEMBL4078717

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