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Summary Geometry Related PDB entries

A1AS5

Summary

Name:	(3S)-1-(N-carbamimidoylglycyl)-N-(4-chloro-3-fluorophenyl)piperidine-3-carboxamide
Formula:	C15 H19 Cl F N5 O2
Formal charge:	0
Formula weight:	355.795 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3S)-1-(N-carbamimidoylglycyl)-N-(4-chloro-3-fluorophenyl)piperidine-3-carboxamide
OpenEye OEToolkits	2.0.7	(3~{S})-1-(2-carbamimidamidoethanoyl)-~{N}-(4-chloranyl-3-fluoranyl-phenyl)piperidine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(CNC(=N)N)N1CCCC(C1)C(=O)Nc1ccc(Cl)c(F)c1
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
SMILES_CANONICAL	CACTVS	3.385	NC(=N)NCC(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(Cl)c(F)c2
SMILES	CACTVS	3.385	NC(=N)NCC(=O)N1CCC[CH](C1)C(=O)Nc2ccc(Cl)c(F)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	[H]/N=C(/N)\NCC(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(c(c2)F)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1NC(=O)C2CCCN(C2)C(=O)CNC(=N)N)F)Cl

250835

PDB entries from 2026-03-18

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