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Summary

Name:	[2-chloro-5-(hydroxymethyl)phenyl]{5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl}methanone
Formula:	C23 H22 Cl N5 O2
Formal charge:	0
Formula weight:	435.906 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[2-chloro-5-(hydroxymethyl)phenyl]{5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl}methanone
OpenEye OEToolkits	1.9.2	[2-chloranyl-5-(hydroxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(cc1C(=O)c5c4cc(c2cn(nc2)C3CCNCC3)cnc4nc5)CO
InChI	InChI	1.03	InChI=1S/C23H22ClN5O2/c24-21-2-1-14(13-30)7-19(21)22(31)20-11-27-23-18(20)8-15(9-26-23)16-10-28-29(12-16)17-3-5-25-6-4-17/h1-2,7-12,17,25,30H,3-6,13H2,(H,26,27)
InChIKey	InChI	1.03	RHZPBNHUNKAZOC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OCc1ccc(Cl)c(c1)C(=O)c2c[nH]c3ncc(cc23)c4cnn(c4)C5CCNCC5
SMILES	CACTVS	3.385	OCc1ccc(Cl)c(c1)C(=O)c2c[nH]c3ncc(cc23)c4cnn(c4)C5CCNCC5
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(c(cc1CO)C(=O)c2c[nH]c3c2cc(cn3)c4cnn(c4)C5CCNCC5)Cl
SMILES	OpenEye OEToolkits	1.9.2	c1cc(c(cc1CO)C(=O)c2c[nH]c3c2cc(cn3)c4cnn(c4)C5CCNCC5)Cl

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