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Summary Geometry Related PDB entries

B7Q

Summary

Name:	5-[1-[1-(2-chloranylethanoyl)piperidin-4-yl]pyrazol-4-yl]-7-oxidanylidene-6-propan-2-yl-4~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
Formula:	C20 H22 Cl N7 O2
Formal charge:	0
Formula weight:	427.887 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	5-[1-[1-(2-chloranylethanoyl)piperidin-4-yl]pyrazol-4-yl]-7-oxidanylidene-6-propan-2-yl-4~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C20H22ClN7O2/c1-12(2)17-18(25-19-13(8-22)9-24-28(19)20(17)30)14-10-23-27(11-14)15-3-5-26(6-4-15)16(29)7-21/h9-12,15,25H,3-7H2,1-2H3
InChIKey	InChI	1.03	UFTLGLOWZBFFND-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)C1=C(Nc2n(ncc2C#N)C1=O)c3cnn(c3)C4CCN(CC4)C(=O)CCl
SMILES	CACTVS	3.385	CC(C)C1=C(Nc2n(ncc2C#N)C1=O)c3cnn(c3)C4CCN(CC4)C(=O)CCl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(C)C1=C(Nc2c(cnn2C1=O)C#N)c3cnn(c3)C4CCN(CC4)C(=O)CCl
SMILES	OpenEye OEToolkits	2.0.6	CC(C)C1=C(Nc2c(cnn2C1=O)C#N)c3cnn(c3)C4CCN(CC4)C(=O)CCl

221716

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