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Summary Geometry Related PDB entries

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Summary

Name:	N-{4-[4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-2-yl}-N'-(2,4-difluorophenyl)urea
Formula:	C22 H19 F2 N7 O2
Formal charge:	0
Formula weight:	451.429 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{4-[4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-2-yl}-N'-(2,4-difluorophenyl)urea
OpenEye OEToolkits	2.0.4	1-[4-(4-azanyl-7-propan-2-yl-pyrrolo[2,3-d]pyrimidin-5-yl)carbonylpyridin-2-yl]-3-[2,4-bis(fluoranyl)phenyl]urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1n(C(C)C)c4c(c1C(c3ccnc(NC(Nc2c(cc(cc2)F)F)=O)c3)=O)c(N)ncn4
InChI	InChI	1.03	InChI=1S/C22H19F2N7O2/c1-11(2)31-9-14(18-20(25)27-10-28-21(18)31)19(32)12-5-6-26-17(7-12)30-22(33)29-16-4-3-13(23)8-15(16)24/h3-11H,1-2H3,(H2,25,27,28)(H2,26,29,30,33)
InChIKey	InChI	1.03	RPNUUULYRBUSBJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)n1cc(C(=O)c2ccnc(NC(=O)Nc3ccc(F)cc3F)c2)c4c(N)ncnc14
SMILES	CACTVS	3.385	CC(C)n1cc(C(=O)c2ccnc(NC(=O)Nc3ccc(F)cc3F)c2)c4c(N)ncnc14
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	CC(C)n1cc(c2c1ncnc2N)C(=O)c3ccnc(c3)NC(=O)Nc4ccc(cc4F)F
SMILES	OpenEye OEToolkits	2.0.4	CC(C)n1cc(c2c1ncnc2N)C(=O)c3ccnc(c3)NC(=O)Nc4ccc(cc4F)F

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건을2024-07-10부터공개중

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