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Summary Geometry Related PDB entries

RKD

Summary

Name:	(2S)-2-(4-chlorophenyl)-2-hydroxy-2-[4-(1H-pyrazol-4-yl)phenyl]ethanaminium
Synonyms:	(1S)-2-AMINO-1-(4-CHLOROPHENYL)-1-(4-(1H-PYRAZOL-4-YL)PHENYL)ETHAN-1-OL
Formula:	C17 H17 Cl N3 O
Formal charge:	1
Formula weight:	314.789 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-2-(4-chlorophenyl)-2-hydroxy-2-[4-(1H-pyrazol-4-yl)phenyl]ethanaminium
OpenEye OEToolkits	1.7.6	[(2S)-2-(4-chlorophenyl)-2-oxidanyl-2-[4-(1H-pyrazol-4-yl)phenyl]ethyl]azanium

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C17H16ClN3O/c18-16-7-5-15(6-8-16)17(22,11-19)14-3-1-12(2-4-14)13-9-20-21-10-13/h1-10,22H,11,19H2,(H,20,21)/p+1/t17-/m0/s1
InChIKey	InChI	1.03	IIRWNGPLJQXWFJ-KRWDZBQOSA-O
SMILES	ACDLabs	12.01	Clc1ccc(cc1)C(O)(c3ccc(c2cnnc2)cc3)C[NH3+]
SMILES_CANONICAL	CACTVS	3.370	[NH3+]C[C@@](O)(c1ccc(Cl)cc1)c2ccc(cc2)c3c[nH]nc3
SMILES	CACTVS	3.370	[NH3+]C[C](O)(c1ccc(Cl)cc1)c2ccc(cc2)c3c[nH]nc3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(ccc1c2c[nH]nc2)[C@@](C[NH3+])(c3ccc(cc3)Cl)O
SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1c2c[nH]nc2)C(C[NH3+])(c3ccc(cc3)Cl)O

219140

PDB entries from 2024-05-01

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