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Summary Geometry Related PDB entries

11V

Summary

Name:	1-[(2R)-2-chloro-2-phenylethyl]-6-{[2-(morpholin-4-yl)ethyl]sulfanyl}-N-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:	C25 H27 Cl N6 O S
Formal charge:	0
Formula weight:	495.039 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[(2R)-2-chloro-2-phenylethyl]-6-{[2-(morpholin-4-yl)ethyl]sulfanyl}-N-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits	1.7.6	1-[(2R)-2-chloranyl-2-phenyl-ethyl]-6-(2-morpholin-4-ylethylsulfanyl)-N-phenyl-pyrazolo[3,4-d]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	ClC(c1ccccc1)Cn4ncc3c(nc(SCCN2CCOCC2)nc34)Nc5ccccc5
InChI	InChI	1.03	InChI=1S/C25H27ClN6OS/c26-22(19-7-3-1-4-8-19)18-32-24-21(17-27-32)23(28-20-9-5-2-6-10-20)29-25(30-24)34-16-13-31-11-14-33-15-12-31/h1-10,17,22H,11-16,18H2,(H,28,29,30)/t22-/m0/s1
InChIKey	InChI	1.03	VXPRLPJXOGZRAZ-QFIPXVFZSA-N
SMILES_CANONICAL	CACTVS	3.370	Cl[C@@H](Cn1ncc2c(Nc3ccccc3)nc(SCCN4CCOCC4)nc12)c5ccccc5
SMILES	CACTVS	3.370	Cl[CH](Cn1ncc2c(Nc3ccccc3)nc(SCCN4CCOCC4)nc12)c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc(cc1)[C@H](Cn2c3c(cn2)c(nc(n3)SCCN4CCOCC4)Nc5ccccc5)Cl
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)C(Cn2c3c(cn2)c(nc(n3)SCCN4CCOCC4)Nc5ccccc5)Cl

222415

건을2024-07-10부터공개중

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