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Summary Geometry Related PDB entries

XI3

Summary

Name:	(3S)-N-[(1-benzothiophen-5-yl)methyl]-1-[(2P)-2-(3-fluoro-4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
Formula:	C27 H25 F N6 O S
Formal charge:	0
Formula weight:	500.59 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3S)-N-[(1-benzothiophen-5-yl)methyl]-1-[(2P)-2-(3-fluoro-4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
OpenEye OEToolkits	2.0.7	(3~{S})-~{N}-(1-benzothiophen-5-ylmethyl)-1-[2-(3-fluoranyl-4-methyl-phenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1ccc(cc1F)n1cc2c(n1)ncnc2N1CCCC(C1)C(=O)NCc1cc2ccsc2cc1
InChI	InChI	1.06	InChI=1S/C27H25FN6OS/c1-17-4-6-21(12-23(17)28)34-15-22-25(32-34)30-16-31-26(22)33-9-2-3-20(14-33)27(35)29-13-18-5-7-24-19(11-18)8-10-36-24/h4-8,10-12,15-16,20H,2-3,9,13-14H2,1H3,(H,29,35)/t20-/m0/s1
InChIKey	InChI	1.06	LQSRIPAMJVTBAV-FQEVSTJZSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(cc1F)n2cc3c(ncnc3N4CCC[C@@H](C4)C(=O)NCc5ccc6sccc6c5)n2
SMILES	CACTVS	3.385	Cc1ccc(cc1F)n2cc3c(ncnc3N4CCC[CH](C4)C(=O)NCc5ccc6sccc6c5)n2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1F)n2cc3c(n2)ncnc3N4CCC[C@@H](C4)C(=O)NCc5ccc6c(c5)ccs6
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1F)n2cc3c(n2)ncnc3N4CCCC(C4)C(=O)NCc5ccc6c(c5)ccs6

222415

PDB entries from 2024-07-10

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