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Summary Geometry Related PDB entries

HJG

Summary

Name:	2-{3-[1-(4-chlorophenyl)cyclopropyl][1,2,4]triazolo[4,3-a]pyridin-8-yl}propan-2-ol
Formula:	C18 H18 Cl N3 O
Formal charge:	0
Formula weight:	327.808 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-{3-[1-(4-chlorophenyl)cyclopropyl][1,2,4]triazolo[4,3-a]pyridin-8-yl}propan-2-ol
OpenEye OEToolkits	2.0.6	2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c4cc(C3(c2n1cccc(C(C)(C)O)c1nn2)CC3)ccc4Cl
InChI	InChI	1.03	InChI=1S/C18H18ClN3O/c1-17(2,23)14-4-3-11-22-15(14)20-21-16(22)18(9-10-18)12-5-7-13(19)8-6-12/h3-8,11,23H,9-10H2,1-2H3
InChIKey	InChI	1.03	PTIFVLOBVCIMKL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(O)c1cccn2c1nnc2C3(CC3)c4ccc(Cl)cc4
SMILES	CACTVS	3.385	CC(C)(O)c1cccn2c1nnc2C3(CC3)c4ccc(Cl)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(C)(c1cccn2c1nnc2C3(CC3)c4ccc(cc4)Cl)O
SMILES	OpenEye OEToolkits	2.0.6	CC(C)(c1cccn2c1nnc2C3(CC3)c4ccc(cc4)Cl)O

218500

PDB entries from 2024-04-17

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