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Summary Geometry Related PDB entries

IBJ

Summary

Name:	6-cyclopropyl-N-[1-(2-hydroxyethyl)-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
Formula:	C23 H22 N8 O2
Formal charge:	0
Formula weight:	442.473 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-cyclopropyl-N-[1-(2-hydroxyethyl)-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
OpenEye OEToolkits	2.0.7	6-cyclopropyl-~{N}-[2-(2-hydroxyethyl)-5-pyridin-2-yl-pyrazol-3-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OCCn1nc(cc1NC(=O)c1nc(ccc1Nc1cncnc1)C1CC1)c1ccccn1
InChI	InChI	1.03	InChI=1S/C23H22N8O2/c32-10-9-31-21(11-20(30-31)18-3-1-2-8-26-18)29-23(33)22-19(27-16-12-24-14-25-13-16)7-6-17(28-22)15-4-5-15/h1-3,6-8,11-15,27,32H,4-5,9-10H2,(H,29,33)
InChIKey	InChI	1.03	PNQGMRYTSZRWLB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OCCn1nc(cc1NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4)c5ccccn5
SMILES	CACTVS	3.385	OCCn1nc(cc1NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4)c5ccccn5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccnc(c1)c2cc(n(n2)CCO)NC(=O)c3c(ccc(n3)C4CC4)Nc5cncnc5
SMILES	OpenEye OEToolkits	2.0.7	c1ccnc(c1)c2cc(n(n2)CCO)NC(=O)c3c(ccc(n3)C4CC4)Nc5cncnc5

227344

數據於2024-11-13公開中

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