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Summary Geometry Related PDB entries

58V

Summary

Name:	(2-chloro-4-{[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}phenyl)(morpholin-4-yl)methanone
Formula:	C23 H22 Cl N7 O2
Formal charge:	0
Formula weight:	463.919 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2-chloro-4-{[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}phenyl)(morpholin-4-yl)methanone
OpenEye OEToolkits	1.9.2	[2-chloranyl-4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-morpholin-4-yl-methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc(cc(c1C(N2CCOCC2)=O)Cl)Nc6c3n(c(cn3)c4cnnc4)cc(C5CC5)n6
InChI	InChI	1.03	InChI=1S/C23H22ClN7O2/c24-18-9-16(3-4-17(18)23(32)30-5-7-33-8-6-30)28-21-22-25-12-20(15-10-26-27-11-15)31(22)13-19(29-21)14-1-2-14/h3-4,9-14H,1-2,5-8H2,(H,26,27)(H,28,29)
InChIKey	InChI	1.03	WMGUFRGUWSBJIK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1cc(Nc2nc(cn3c(cnc23)c4c[nH]nc4)C5CC5)ccc1C(=O)N6CCOCC6
SMILES	CACTVS	3.385	Clc1cc(Nc2nc(cn3c(cnc23)c4c[nH]nc4)C5CC5)ccc1C(=O)N6CCOCC6
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(c(cc1Nc2c3ncc(n3cc(n2)C4CC4)c5c[nH]nc5)Cl)C(=O)N6CCOCC6
SMILES	OpenEye OEToolkits	1.9.2	c1cc(c(cc1Nc2c3ncc(n3cc(n2)C4CC4)c5c[nH]nc5)Cl)C(=O)N6CCOCC6

221716

PDB entries from 2024-06-26

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