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Summary Geometry Related PDB entries

9S1

Summary

Name:	N-({3-[4-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-5-hydroxy-1H-pyrazol-1-yl]phenyl}methyl)-N'-phenylurea
Formula:	C24 H21 N7 O2
Formal charge:	0
Formula weight:	439.469 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n3(c(c(c1cc2nc(ccc2n1)N)cn3)O)c5cc(CNC(Nc4ccccc4)=O)ccc5
InChI	InChI	1.03	InChI=1S/C24H21N7O2/c25-22-10-9-19-21(30-22)12-20(29-19)18-14-27-31(23(18)32)17-8-4-5-15(11-17)13-26-24(33)28-16-6-2-1-3-7-16/h1-12,14,29,32H,13H2,(H2,25,30)(H2,26,28,33)
InChIKey	InChI	1.03	UTXKUUYFKOVOOK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1ccc2[nH]c(cc2n1)c3cnn(c3O)c4cccc(CNC(=O)Nc5ccccc5)c4
SMILES	CACTVS	3.385	Nc1ccc2[nH]c(cc2n1)c3cnn(c3O)c4cccc(CNC(=O)Nc5ccccc5)c4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc(cc1)NC(=O)NCc2cccc(c2)n3c(c(cn3)c4cc5c([nH]4)ccc(n5)N)O
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)NC(=O)NCc2cccc(c2)n3c(c(cn3)c4cc5c([nH]4)ccc(n5)N)O

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