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Summary Geometry Related PDB entries

A1AS8

Summary

Name:	(3S)-1-[4-(2-carbamimidamidoethyl)piperazine-1-carbonyl]-N-(4-chloro-3-fluorophenyl)piperidine-3-carboxamide
Formula:	C20 H29 Cl F N7 O2
Formal charge:	0
Formula weight:	453.941 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3S)-1-[4-(2-carbamimidamidoethyl)piperazine-1-carbonyl]-N-(4-chloro-3-fluorophenyl)piperidine-3-carboxamide
OpenEye OEToolkits	2.0.7	(3~{S})-1-[4-(2-carbamimidamidoethyl)piperazin-1-yl]carbonyl-~{N}-(4-chloranyl-3-fluoranyl-phenyl)piperidine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(cc1F)NC(=O)C1CCCN(C1)C(=O)N1CCN(CCNC(=N)N)CC1
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
SMILES_CANONICAL	CACTVS	3.385	NC(=N)NCCN1CCN(CC1)C(=O)N2CCC[C@@H](C2)C(=O)Nc3ccc(Cl)c(F)c3
SMILES	CACTVS	3.385	NC(=N)NCCN1CCN(CC1)C(=O)N2CCC[CH](C2)C(=O)Nc3ccc(Cl)c(F)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	[H]/N=C(/N)\NCCN1CCN(CC1)C(=O)N2CCC[C@@H](C2)C(=O)Nc3ccc(c(c3)F)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1NC(=O)C2CCCN(C2)C(=O)N3CCN(CC3)CCNC(=N)N)F)Cl

250359

PDB entries from 2026-03-11

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