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Summary Geometry Related PDB entries

I50

Summary

Name:	N-[2-({[amino(imino)methyl]amino}oxy)ethyl]-2-{6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl}acetamide
Formula:	C19 H21 Cl F3 N5 O2
Formal charge:	0
Formula weight:	443.851 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N-[2-(carbamimidamidooxy)ethyl]-2-{6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl}acetamide
OpenEye OEToolkits	1.5.0	N-(2-carbamimidamidooxyethyl)-2-[6-chloro-3-[(2,2-difluoro-2-phenyl-ethyl)amino]-2-fluoro-phenyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1ccc(c(F)c1CC(=O)NCCONC(=[N@H])N)NCC(F)(F)c2ccccc2
SMILES_CANONICAL	CACTVS	3.341	NC(=N)NOCCNC(=O)Cc1c(F)c(NCC(F)(F)c2ccccc2)ccc1Cl
SMILES	CACTVS	3.341	NC(=N)NOCCNC(=O)Cc1c(F)c(NCC(F)(F)c2ccccc2)ccc1Cl
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	[H]/N=C(/N)\NOCCNC(=O)Cc1c(ccc(c1F)NCC(c2ccccc2)(F)F)Cl
SMILES	OpenEye OEToolkits	1.5.0	[H]N=C(N)NOCCNC(=O)Cc1c(ccc(c1F)NCC(c2ccccc2)(F)F)Cl
InChI	InChI	1.03	InChI=1S/C19H21ClF3N5O2/c20-14-6-7-15(27-11-19(22,23)12-4-2-1-3-5-12)17(21)13(14)10-16(29)26-8-9-30-28-18(24)25/h1-7,27H,8-11H2,(H,26,29)(H4,24,25,28)
InChIKey	InChI	1.03	DZEJHPMTDNDECN-UHFFFAOYSA-N

221716

PDB entries from 2024-06-26

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