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Summary Geometry Related PDB entries

U4L

Summary

Name:	(4P)-4-(5-methyl-1H-indazol-4-yl)-6-(2-propanoyl-2,6-diazaspiro[3.4]octan-6-yl)-2-(pyrrolidin-1-yl)pyrimidine-5-carbonitrile
Formula:	C26 H30 N8 O
Formal charge:	0
Formula weight:	470.569 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4P)-4-(5-methyl-1H-indazol-4-yl)-6-(2-propanoyl-2,6-diazaspiro[3.4]octan-6-yl)-2-(pyrrolidin-1-yl)pyrimidine-5-carbonitrile
OpenEye OEToolkits	2.0.7	4-(5-methyl-1~{H}-indazol-4-yl)-6-(2-propanoyl-2,7-diazaspiro[3.4]octan-7-yl)-2-pyrrolidin-1-yl-pyrimidine-5-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCC(=O)N1CC2(CCN(C2)c2nc(nc(c3c(C)ccc4[NH]ncc34)c2C#N)N2CCCC2)C1
InChI	InChI	1.06	InChI=1S/C26H30N8O/c1-3-21(35)34-15-26(16-34)8-11-33(14-26)24-18(12-27)23(29-25(30-24)32-9-4-5-10-32)22-17(2)6-7-20-19(22)13-28-31-20/h6-7,13H,3-5,8-11,14-16H2,1-2H3,(H,28,31)
InChIKey	InChI	1.06	FTVJMOHSJKCESM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N1CC2(CCN(C2)c3nc(nc(c3C#N)c4c(C)ccc5[nH]ncc45)N6CCCC6)C1
SMILES	CACTVS	3.385	CCC(=O)N1CC2(CCN(C2)c3nc(nc(c3C#N)c4c(C)ccc5[nH]ncc45)N6CCCC6)C1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC(=O)N1CC2(C1)CCN(C2)c3c(c(nc(n3)N4CCCC4)c5c(ccc6c5cn[nH]6)C)C#N
SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)N1CC2(C1)CCN(C2)c3c(c(nc(n3)N4CCCC4)c5c(ccc6c5cn[nH]6)C)C#N

221716

PDB entries from 2024-06-26

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