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Summary Geometry Related PDB entries

U8J

Summary

Name:	N-methyl-4-{[4-(1-propyl-1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino}benzamide
Formula:	C20 H21 N7 O
Formal charge:	0
Formula weight:	375.427 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-methyl-4-{[4-(1-propyl-1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino}benzamide
OpenEye OEToolkits	2.0.7	~{N}-methyl-4-[[4-(1-propylpyrazol-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(ccc(C(=O)NC)cc1)Nc2nc(c3c(n2)ncc3)c4cn(CCC)nc4
InChI	InChI	1.03	InChI=1S/C20H21N7O/c1-3-10-27-12-14(11-23-27)17-16-8-9-22-18(16)26-20(25-17)24-15-6-4-13(5-7-15)19(28)21-2/h4-9,11-12H,3,10H2,1-2H3,(H,21,28)(H2,22,24,25,26)
InChIKey	InChI	1.03	FLBLXKNWKAGVEB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCn1cc(cn1)c2nc(Nc3ccc(cc3)C(=O)NC)nc4[nH]ccc24
SMILES	CACTVS	3.385	CCCn1cc(cn1)c2nc(Nc3ccc(cc3)C(=O)NC)nc4[nH]ccc24
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCn1cc(cn1)c2c3cc[nH]c3nc(n2)Nc4ccc(cc4)C(=O)NC
SMILES	OpenEye OEToolkits	2.0.7	CCCn1cc(cn1)c2c3cc[nH]c3nc(n2)Nc4ccc(cc4)C(=O)NC

222415

数据于2024-07-10公开中

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