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Summary Geometry Related PDB entries

BXI

Summary

Name:	1-[5-chloro-4-({6-chloro-7-[1-(oxetan-3-yl)piperidin-4-yl]quinazolin-2-yl}amino)-1H-pyrazol-1-yl]-2-methylpropan-2-ol
Formula:	C23 H28 Cl2 N6 O2
Formal charge:	0
Formula weight:	491.413 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[5-chloro-4-({6-chloro-7-[1-(oxetan-3-yl)piperidin-4-yl]quinazolin-2-yl}amino)-1H-pyrazol-1-yl]-2-methylpropan-2-ol
OpenEye OEToolkits	2.0.7	1-[5-chloranyl-4-[[6-chloranyl-7-[1-(oxetan-3-yl)piperidin-4-yl]quinazolin-2-yl]amino]pyrazol-1-yl]-2-methyl-propan-2-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)(O)Cn1ncc(Nc2nc3cc(C4CCN(CC4)C4COC4)c(Cl)cc3cn2)c1Cl
InChI	InChI	1.03	InChI=1S/C23H28Cl2N6O2/c1-23(2,32)13-31-21(25)20(10-27-31)29-22-26-9-15-7-18(24)17(8-19(15)28-22)14-3-5-30(6-4-14)16-11-33-12-16/h7-10,14,16,32H,3-6,11-13H2,1-2H3,(H,26,28,29)
InChIKey	InChI	1.03	MYRFCAOJVUFSNI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(O)Cn1ncc(Nc2ncc3cc(Cl)c(cc3n2)C4CCN(CC4)C5COC5)c1Cl
SMILES	CACTVS	3.385	CC(C)(O)Cn1ncc(Nc2ncc3cc(Cl)c(cc3n2)C4CCN(CC4)C5COC5)c1Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(Cn1c(c(cn1)Nc2ncc3cc(c(cc3n2)C4CCN(CC4)C5COC5)Cl)Cl)O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(Cn1c(c(cn1)Nc2ncc3cc(c(cc3n2)C4CCN(CC4)C5COC5)Cl)Cl)O

222415

건을2024-07-10부터공개중

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