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Summary Geometry Related PDB entries

1HX

Summary

Name:	N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-methyl-1H-pyrrole-2-carboxamide
Formula:	C15 H13 Cl F N3 O
Formal charge:	0
Formula weight:	305.735 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-methyl-1H-pyrrole-2-carboxamide
OpenEye OEToolkits	1.7.6	N-[(1S)-1-(2-chloranyl-6-fluoranyl-phenyl)ethyl]-5-cyano-1-methyl-pyrrole-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1ccc(C#N)n1C)NC(c2c(F)cccc2Cl)C
InChI	InChI	1.03	InChI=1S/C15H13ClFN3O/c1-9(14-11(16)4-3-5-12(14)17)19-15(21)13-7-6-10(8-18)20(13)2/h3-7,9H,1-2H3,(H,19,21)/t9-/m0/s1
InChIKey	InChI	1.03	OVRPUVGBRNDNAS-VIFPVBQESA-N
SMILES_CANONICAL	CACTVS	3.370	C[C@H](NC(=O)c1ccc(C#N)n1C)c2c(F)cccc2Cl
SMILES	CACTVS	3.370	C[CH](NC(=O)c1ccc(C#N)n1C)c2c(F)cccc2Cl
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C[C@@H](c1c(cccc1Cl)F)NC(=O)c2ccc(n2C)C#N
SMILES	OpenEye OEToolkits	1.7.6	CC(c1c(cccc1Cl)F)NC(=O)c2ccc(n2C)C#N

226262

PDB entries from 2024-10-16

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