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Summary Geometry Related PDB entries

IPW

Summary

Name:	(4-chlorophenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]methanone
Formula:	C22 H20 Cl N5 O
Formal charge:	0
Formula weight:	405.88 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.5	(4-chlorophenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C22H20ClN5O/c23-17-3-1-14(2-4-17)21(29)20-12-26-22-19(20)9-15(10-25-22)16-11-27-28(13-16)18-5-7-24-8-6-18/h1-4,9-13,18,24H,5-8H2,(H,25,26)
InChIKey	InChI	1.03	AJHFOGJCDKOZKC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc(cc1)C(=O)c2c[nH]c3ncc(cc23)c4cnn(c4)C5CCNCC5
SMILES	CACTVS	3.385	Clc1ccc(cc1)C(=O)c2c[nH]c3ncc(cc23)c4cnn(c4)C5CCNCC5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.5	c1cc(ccc1C(=O)c2c[nH]c3c2cc(cn3)c4cnn(c4)C5CCNCC5)Cl
SMILES	OpenEye OEToolkits	2.0.5	c1cc(ccc1C(=O)c2c[nH]c3c2cc(cn3)c4cnn(c4)C5CCNCC5)Cl

222415

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