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Summary Geometry Related PDB entries

JHX

Summary

Name:	N-[(3R)-1-(5-chloropyridin-2-yl)pyrrolidin-3-yl]-6-cyclopropyl-3-methoxypyrazine-2-carboxamide
Formula:	C18 H20 Cl N5 O2
Formal charge:	0
Formula weight:	373.837 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(3R)-1-(5-chloropyridin-2-yl)pyrrolidin-3-yl]-6-cyclopropyl-3-methoxypyrazine-2-carboxamide
OpenEye OEToolkits	2.0.7	~{N}-[(3~{R})-1-(5-chloranylpyridin-2-yl)pyrrolidin-3-yl]-6-cyclopropyl-3-methoxy-pyrazine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COc1ncc(nc1C(=O)NC1CCN(C1)c1ncc(Cl)cc1)C1CC1
InChI	InChI	1.03	InChI=1S/C18H20ClN5O2/c1-26-18-16(23-14(9-21-18)11-2-3-11)17(25)22-13-6-7-24(10-13)15-5-4-12(19)8-20-15/h4-5,8-9,11,13H,2-3,6-7,10H2,1H3,(H,22,25)
InChIKey	InChI	1.03	IZUDNYOYKVEQHC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ncc(nc1C(=O)N[C@@H]2CCN(C2)c3ccc(Cl)cn3)C4CC4
SMILES	CACTVS	3.385	COc1ncc(nc1C(=O)N[CH]2CCN(C2)c3ccc(Cl)cn3)C4CC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1c(nc(cn1)C2CC2)C(=O)N[C@@H]3CCN(C3)c4ccc(cn4)Cl
SMILES	OpenEye OEToolkits	2.0.7	COc1c(nc(cn1)C2CC2)C(=O)NC3CCN(C3)c4ccc(cn4)Cl

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