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Summary Geometry Related PDB entries

IB4

Summary

Name:	6-cyclopropyl-N-[5-(dimethylcarbamoyl)-1-(2-methoxyethyl)-1H-pyrazol-4-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
Formula:	C22 H26 N8 O3
Formal charge:	0
Formula weight:	450.494 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-cyclopropyl-N-[5-(dimethylcarbamoyl)-1-(2-methoxyethyl)-1H-pyrazol-4-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
OpenEye OEToolkits	2.0.7	6-cyclopropyl-~{N}-[5-(dimethylcarbamoyl)-1-(2-methoxyethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COCCn1ncc(NC(=O)c2nc(ccc2Nc2cncnc2)C2CC2)c1C(=O)N(C)C
InChI	InChI	1.03	InChI=1S/C22H26N8O3/c1-29(2)22(32)20-18(12-25-30(20)8-9-33-3)28-21(31)19-17(26-15-10-23-13-24-11-15)7-6-16(27-19)14-4-5-14/h6-7,10-14,26H,4-5,8-9H2,1-3H3,(H,28,31)
InChIKey	InChI	1.03	QMSQGAWLNUHRFS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COCCn1ncc(NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4)c1C(=O)N(C)C
SMILES	CACTVS	3.385	COCCn1ncc(NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4)c1C(=O)N(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(C)C(=O)c1c(cnn1CCOC)NC(=O)c2c(ccc(n2)C3CC3)Nc4cncnc4
SMILES	OpenEye OEToolkits	2.0.7	CN(C)C(=O)c1c(cnn1CCOC)NC(=O)c2c(ccc(n2)C3CC3)Nc4cncnc4

222415

数据于2024-07-10公开中

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