A1AS5

(3S)-1-(N-carbamimidoylglycyl)-N-(4-chloro-3-fluorophenyl)piperidine-3-carboxamide

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

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1 entries where A1AS5 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	1
Bond Count	44
Aromatic Bond Count	6

2D diagram of A1AS5

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Chemical Component Summary
Name	(3S)-1-(N-carbamimidoylglycyl)-N-(4-chloro-3-fluorophenyl)piperidine-3-carboxamide
Systematic Name (OpenEye OEToolkits)	(3~{S})-1-(2-carbamimidamidoethanoyl)-~{N}-(4-chloranyl-3-fluoranyl-phenyl)piperidine-3-carboxamide
Formula	C₁₅ H₁₉ Cl F N₅ O₂
Molecular Weight	355.795
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(CNC(=N)N)N1CCCC(C1)C(=O)Nc1ccc(Cl)c(F)c1
SMILES	CACTVS	3.385	NC(=N)NCC(=O)N1CCC[CH](C1)C(=O)Nc2ccc(Cl)c(F)c2
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1NC(=O)C2CCCN(C2)C(=O)CNC(=N)N)F)Cl
Canonical SMILES	CACTVS	3.385	NC(=N)NCC(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(Cl)c(F)c2
Canonical SMILES	OpenEye OEToolkits	2.0.7	[H]/N=C(/N)\NCC(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(c(c2)F)Cl
InChI	InChI	1.06	InChI=1S/C15H19ClFN5O2/c16-11-4-3-10(6-12(11)17)21-14(24)9-2-1-5-22(8-9)13(23)7-20-15(18)19/h3-4,6,9H,1-2,5,7-8H2,(H,21,24)(H4,18,19,20)/t9-/m0/s1
InChIKey	InChI	1.06	NBLPJIDEKHAZOD-VIFPVBQESA-N

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.