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Summary Geometry Related PDB entries

LE8

Summary

Name:	2-chloro-4-({5-[(2,6-difluorophenyl)methyl]-1,3-oxazol-2-yl}amino)benzonitrile
Formula:	C17 H10 Cl F2 N3 O
Formal charge:	0
Formula weight:	345.731 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-chloro-4-({5-[(2,6-difluorophenyl)methyl]-1,3-oxazol-2-yl}amino)benzonitrile
OpenEye OEToolkits	2.0.7	4-[[5-[[2,6-bis(fluoranyl)phenyl]methyl]-1,3-oxazol-2-yl]amino]-2-chloranyl-benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1cccc(F)c1Cc1cnc(Nc2cc(Cl)c(C#N)cc2)o1
InChI	InChI	1.03	InChI=1S/C17H10ClF2N3O/c18-14-6-11(5-4-10(14)8-21)23-17-22-9-12(24-17)7-13-15(19)2-1-3-16(13)20/h1-6,9H,7H2,(H,22,23)
InChIKey	InChI	1.03	XMNGPECGUKASMW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1cccc(F)c1Cc2oc(Nc3ccc(C#N)c(Cl)c3)nc2
SMILES	CACTVS	3.385	Fc1cccc(F)c1Cc2oc(Nc3ccc(C#N)c(Cl)c3)nc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(c(c1)F)Cc2cnc(o2)Nc3ccc(c(c3)Cl)C#N)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(c(c1)F)Cc2cnc(o2)Nc3ccc(c(c3)Cl)C#N)F

222415

數據於2024-07-10公開中

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