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Summary Geometry Related PDB entries

9RY

Summary

Name:	N-({3-[5-hydroxy-4-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1H-pyrazol-1-yl]phenyl}methyl)-N'-phenylurea
Formula:	C23 H19 N7 O2
Formal charge:	0
Formula weight:	425.443 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-({3-[5-hydroxy-4-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1H-pyrazol-1-yl]phenyl}methyl)-N'-phenylurea
OpenEye OEToolkits	1.7.6	1-[[3-[5-oxidanyl-4-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)pyrazol-1-yl]phenyl]methyl]-3-phenyl-urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n3(c(c(c2cc1c(ncnc1)n2)cn3)O)c5cc(CNC(Nc4ccccc4)=O)ccc5
InChI	InChI	1.03	InChI=1S/C23H19N7O2/c31-22-19(20-10-16-12-24-14-26-21(16)29-20)13-27-30(22)18-8-4-5-15(9-18)11-25-23(32)28-17-6-2-1-3-7-17/h1-10,12-14,31H,11H2,(H,24,26,29)(H2,25,28,32)
InChIKey	InChI	1.03	QBPBWCKGIYYDOU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1n(ncc1c2[nH]c3ncncc3c2)c4cccc(CNC(=O)Nc5ccccc5)c4
SMILES	CACTVS	3.385	Oc1n(ncc1c2[nH]c3ncncc3c2)c4cccc(CNC(=O)Nc5ccccc5)c4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc(cc1)NC(=O)NCc2cccc(c2)n3c(c(cn3)c4cc5cncnc5[nH]4)O
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)NC(=O)NCc2cccc(c2)n3c(c(cn3)c4cc5cncnc5[nH]4)O

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