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Summary Geometry Related PDB entries

EK4

Summary

Name:	N-[(1S)-2-hydroxy-1-phenylethyl]-4-{4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}-1H-pyrrole-2-carboxamide
Formula:	C23 H19 F3 N4 O2
Formal charge:	0
Formula weight:	440.418 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(1S)-2-hydroxy-1-phenylethyl]-4-{4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}-1H-pyrrole-2-carboxamide
OpenEye OEToolkits	1.7.6	N-[(1S)-2-oxidanyl-1-phenyl-ethyl]-4-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1cccc(c1)c4c(c3cc(C(=O)NC(c2ccccc2)CO)nc3)nnc4
InChI	InChI	1.03	InChI=1S/C23H19F3N4O2/c24-23(25,26)17-8-4-7-15(9-17)18-12-28-30-21(18)16-10-19(27-11-16)22(32)29-20(13-31)14-5-2-1-3-6-14/h1-12,20,27,31H,13H2,(H,28,30)(H,29,32)/t20-/m1/s1
InChIKey	InChI	1.03	ZSJWFEBPAQOKJC-HXUWFJFHSA-N
SMILES_CANONICAL	CACTVS	3.370	OC[C@@H](NC(=O)c1[nH]cc(c1)c2[nH]ncc2c3cccc(c3)C(F)(F)F)c4ccccc4
SMILES	CACTVS	3.370	OC[CH](NC(=O)c1[nH]cc(c1)c2[nH]ncc2c3cccc(c3)C(F)(F)F)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc(cc1)[C@@H](CO)NC(=O)c2cc(c[nH]2)c3c(cn[nH]3)c4cccc(c4)C(F)(F)F
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)C(CO)NC(=O)c2cc(c[nH]2)c3c(cn[nH]3)c4cccc(c4)C(F)(F)F

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PDB entries from 2024-09-11

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