A1AS8

(3S)-1-[4-(2-carbamimidamidoethyl)piperazine-1-carbonyl]-N-(4-chloro-3-fluorophenyl)piperidine-3-carboxamide

Created:	2024-05-28
Last modified:	2025-04-02

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1 entries where A1AS8 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	60
Chiral Atom Count	1
Bond Count	62
Aromatic Bond Count	6

2D diagram of A1AS8

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Chemical Component Summary
Name	(3S)-1-[4-(2-carbamimidamidoethyl)piperazine-1-carbonyl]-N-(4-chloro-3-fluorophenyl)piperidine-3-carboxamide
Systematic Name (OpenEye OEToolkits)	(3~{S})-1-[4-(2-carbamimidamidoethyl)piperazin-1-yl]carbonyl-~{N}-(4-chloranyl-3-fluoranyl-phenyl)piperidine-3-carboxamide
Formula	C₂₀ H₂₉ Cl F N₇ O₂
Molecular Weight	453.941
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(cc1F)NC(=O)C1CCCN(C1)C(=O)N1CCN(CCNC(=N)N)CC1
SMILES	CACTVS	3.385	NC(=N)NCCN1CCN(CC1)C(=O)N2CCC[CH](C2)C(=O)Nc3ccc(Cl)c(F)c3
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1NC(=O)C2CCCN(C2)C(=O)N3CCN(CC3)CCNC(=N)N)F)Cl
Canonical SMILES	CACTVS	3.385	NC(=N)NCCN1CCN(CC1)C(=O)N2CCC[C@@H](C2)C(=O)Nc3ccc(Cl)c(F)c3
Canonical SMILES	OpenEye OEToolkits	2.0.7	[H]/N=C(/N)\NCCN1CCN(CC1)C(=O)N2CCC[C@@H](C2)C(=O)Nc3ccc(c(c3)F)Cl
InChI	InChI	1.06	InChI=1S/C20H29ClFN7O2/c21-16-4-3-15(12-17(16)22)26-18(30)14-2-1-6-29(13-14)20(31)28-10-8-27(9-11-28)7-5-25-19(23)24/h3-4,12,14H,1-2,5-11,13H2,(H,26,30)(H4,23,24,25)/t14-/m0/s1
InChIKey	InChI	1.06	FUFZIHQUAXSDER-AWEZNQCLSA-N

Related Resource References

Resource Name	Reference
PubChem	172908702

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.