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Summary Geometry Related PDB entries

KAU

Summary

Name:	N-[(3R)-1-(5-chloropyridin-2-yl)pyrrolidin-3-yl]-1-methyl-4-(pyridin-4-yl)-1H-pyrazole-3-carboxamide
Formula:	C19 H19 Cl N6 O
Formal charge:	0
Formula weight:	382.847 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(3R)-1-(5-chloropyridin-2-yl)pyrrolidin-3-yl]-1-methyl-4-(pyridin-4-yl)-1H-pyrazole-3-carboxamide
OpenEye OEToolkits	2.0.7	~{N}-[(3~{R})-1-(5-chloranylpyridin-2-yl)pyrrolidin-3-yl]-1-methyl-4-pyridin-4-yl-pyrazole-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC1CCN(C1)c1ccc(Cl)cn1)c1nn(C)cc1c1ccncc1
InChI	InChI	1.03	InChI=1S/C19H19ClN6O/c1-25-12-16(13-4-7-21-8-5-13)18(24-25)19(27)23-15-6-9-26(11-15)17-3-2-14(20)10-22-17/h2-5,7-8,10,12,15H,6,9,11H2,1H3,(H,23,27)/t15-/m1/s1
InChIKey	InChI	1.03	YRJORQQDPLPVBU-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(c2ccncc2)c(n1)C(=O)N[C@@H]3CCN(C3)c4ccc(Cl)cn4
SMILES	CACTVS	3.385	Cn1cc(c2ccncc2)c(n1)C(=O)N[CH]3CCN(C3)c4ccc(Cl)cn4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1cc(c(n1)C(=O)N[C@@H]2CCN(C2)c3ccc(cn3)Cl)c4ccncc4
SMILES	OpenEye OEToolkits	2.0.7	Cn1cc(c(n1)C(=O)NC2CCN(C2)c3ccc(cn3)Cl)c4ccncc4

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