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Summary Geometry Related PDB entries

GVN

Summary

Name:	(2R)-2-(4-CHLOROPHENYL)-2-[4-(1H-PYRAZOL-4-YL)PHENYL]ETHANAMINE
Formula:	C17 H16 Cl N3
Formal charge:	0
Formula weight:	297.782 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2R)-2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine
OpenEye OEToolkits	1.5.0	(2R)-2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1ccc(cc1)C(c3ccc(c2cnnc2)cc3)CN
SMILES_CANONICAL	CACTVS	3.341	NC[C@@H](c1ccc(Cl)cc1)c2ccc(cc2)c3c[nH]nc3
SMILES	CACTVS	3.341	NC[CH](c1ccc(Cl)cc1)c2ccc(cc2)c3c[nH]nc3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(ccc1c2c[nH]nc2)[C@@H](CN)c3ccc(cc3)Cl
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1c2c[nH]nc2)C(CN)c3ccc(cc3)Cl
InChI	InChI	1.03	InChI=1S/C17H16ClN3/c18-16-7-5-14(6-8-16)17(9-19)13-3-1-12(2-4-13)15-10-20-21-11-15/h1-8,10-11,17H,9,19H2,(H,20,21)/t17-/m1/s1
InChIKey	InChI	1.03	HWVGILTYGZFGLR-QGZVFWFLSA-N

223532

数据于2024-08-07公开中

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