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Summary Geometry Related PDB entries

95Q

Summary

Name:	1-(3-azanyl-1~{H}-1,2,4-triazol-5-yl)-~{N}-[2-(4-chlorophenyl)ethyl]-~{N}-(phenylmethyl)piperidin-4-amine
Formula:	C22 H27 Cl N6
Formal charge:	0
Formula weight:	410.943 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	1-(3-azanyl-1~{H}-1,2,4-triazol-5-yl)-~{N}-[2-(4-chlorophenyl)ethyl]-~{N}-(phenylmethyl)piperidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C22H27ClN6/c23-19-8-6-17(7-9-19)10-13-29(16-18-4-2-1-3-5-18)20-11-14-28(15-12-20)22-25-21(24)26-27-22/h1-9,20H,10-16H2,(H3,24,25,26,27)
InChIKey	InChI	1.03	RMLGDXMULTYVKN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1n[nH]c(n1)N2CCC(CC2)N(CCc3ccc(Cl)cc3)Cc4ccccc4
SMILES	CACTVS	3.385	Nc1n[nH]c(n1)N2CCC(CC2)N(CCc3ccc(Cl)cc3)Cc4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc(cc1)CN(CCc2ccc(cc2)Cl)C3CCN(CC3)c4[nH]nc(n4)N
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)CN(CCc2ccc(cc2)Cl)C3CCN(CC3)c4[nH]nc(n4)N

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