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Summary Geometry Related PDB entries

KRD

Summary

Name:	2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)acetamide
Formula:	C19 H18 Cl N5 O
Formal charge:	0
Formula weight:	367.832 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)acetamide
OpenEye OEToolkits	2.0.6	2-[4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cccc(c1)c2nc(nc(n2)Nc3ccc(cc3)CC(N)=O)CC
InChI	InChI	1.03	InChI=1S/C19H18ClN5O/c1-2-17-23-18(13-4-3-5-14(20)11-13)25-19(24-17)22-15-8-6-12(7-9-15)10-16(21)26/h3-9,11H,2,10H2,1H3,(H2,21,26)(H,22,23,24,25)
InChIKey	InChI	1.03	GVEYRZKCFLDNIU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCc1nc(Nc2ccc(CC(N)=O)cc2)nc(n1)c3cccc(Cl)c3
SMILES	CACTVS	3.385	CCc1nc(Nc2ccc(CC(N)=O)cc2)nc(n1)c3cccc(Cl)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCc1nc(nc(n1)Nc2ccc(cc2)CC(=O)N)c3cccc(c3)Cl
SMILES	OpenEye OEToolkits	2.0.6	CCc1nc(nc(n1)Nc2ccc(cc2)CC(=O)N)c3cccc(c3)Cl

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數據於2024-07-17公開中

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