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Summary Geometry Related PDB entries

UCZ

Summary

Name:	(1E,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol
Formula:	C15 H18 Cl N3 O
Formal charge:	0
Formula weight:	291.776 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1E,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol
OpenEye OEToolkits	2.0.6	(~{E},3~{S})-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)(C)C(C(n1cncn1)=[C@H]c2ccc(cc2)Cl)O
InChI	InChI	1.03	InChI=1S/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10,14,20H,1-3H3/b13-8+/t14-/m1/s1
InChIKey	InChI	1.03	YNWVFADWVLCOPU-MAUPQMMJSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)[C@H](O)\C(=C/c1ccc(Cl)cc1)n2cncn2
SMILES	CACTVS	3.385	CC(C)(C)[CH](O)C(=Cc1ccc(Cl)cc1)n2cncn2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(C)(C)[C@@H](/C(=C\c1ccc(cc1)Cl)/n2cncn2)O
SMILES	OpenEye OEToolkits	2.0.6	CC(C)(C)C(C(=Cc1ccc(cc1)Cl)n2cncn2)O

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