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Summary Geometry Related PDB entries

MVM

Summary

Name:	N-(3-chloropyridin-2-yl)-N-[(3R)-piperidin-3-yl]-4-(3H-[1,2,3]triazolo[4,5-b]pyridin-3-yl)benzamide
Formula:	C22 H20 Cl N7 O
Formal charge:	0
Formula weight:	433.894 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(3-chloropyridin-2-yl)-N-[(3R)-piperidin-3-yl]-4-(3H-[1,2,3]triazolo[4,5-b]pyridin-3-yl)benzamide
OpenEye OEToolkits	2.0.7	~{N}-(3-chloranylpyridin-2-yl)-~{N}-[(3~{R})-piperidin-3-yl]-4-([1,2,3]triazolo[4,5-b]pyridin-3-yl)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1CC(CNC1)N(c2c(Cl)cccn2)C(c3ccc(cc3)n5c4ncccc4nn5)=O
InChI	InChI	1.03	InChI=1S/C22H20ClN7O/c23-18-5-2-12-25-20(18)29(17-4-1-11-24-14-17)22(31)15-7-9-16(10-8-15)30-21-19(27-28-30)6-3-13-26-21/h2-3,5-10,12-13,17,24H,1,4,11,14H2/t17-/m1/s1
InChIKey	InChI	1.03	FDTXHWQFIXYHCL-QGZVFWFLSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1cccnc1N([C@@H]2CCCNC2)C(=O)c3ccc(cc3)n4nnc5cccnc45
SMILES	CACTVS	3.385	Clc1cccnc1N([CH]2CCCNC2)C(=O)c3ccc(cc3)n4nnc5cccnc45
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(nc1)n(nn2)c3ccc(cc3)C(=O)N(c4c(cccn4)Cl)[C@@H]5CCCNC5
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(nc1)n(nn2)c3ccc(cc3)C(=O)N(c4c(cccn4)Cl)C5CCCNC5

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