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Summary Geometry Related PDB entries

UJ0

Summary

Name:	N-[(1R)-1-[3,5-bis(fluoranyl)phenyl]-2-(cyclopentylamino)-2-oxidanylidene-ethyl]-N-cyclopropyl-prop-2-enamide
Formula:	C19 H22 F2 N2 O2
Formal charge:	0
Formula weight:	348.387 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}-[(1~{R})-1-[3,5-bis(fluoranyl)phenyl]-2-(cyclopentylamino)-2-oxidanylidene-ethyl]-~{N}-cyclopropyl-prop-2-enamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H22F2N2O2/c1-2-17(24)23(16-7-8-16)18(12-9-13(20)11-14(21)10-12)19(25)22-15-5-3-4-6-15/h2,9-11,15-16,18H,1,3-8H2,(H,22,25)/t18-/m1/s1
InChIKey	InChI	1.06	VMRIFQHBFDXKML-GOSISDBHSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1cc(F)cc(c1)[C@@H](N(C2CC2)C(=O)C=C)C(=O)NC3CCCC3
SMILES	CACTVS	3.385	Fc1cc(F)cc(c1)[CH](N(C2CC2)C(=O)C=C)C(=O)NC3CCCC3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C=CC(=O)N(C1CC1)[C@H](c2cc(cc(c2)F)F)C(=O)NC3CCCC3
SMILES	OpenEye OEToolkits	2.0.7	C=CC(=O)N(C1CC1)C(c2cc(cc(c2)F)F)C(=O)NC3CCCC3

222415

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