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Summary Geometry Related PDB entries

CZY

Summary

Name:	6-chloro-1-methyl-N-{(1R)-1-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:	C15 H13 Cl F3 N5
Formal charge:	0
Formula weight:	355.745 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-chloro-1-methyl-N-{(1R)-1-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits	2.0.6	6-chloranyl-1-methyl-~{N}-[(1~{R})-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c21cnn(c1nc(Cl)nc2NC(c3ccc(cc3)C(F)(F)F)C)C
InChI	InChI	1.03	InChI=1S/C15H13ClF3N5/c1-8(9-3-5-10(6-4-9)15(17,18)19)21-12-11-7-20-24(2)13(11)23-14(16)22-12/h3-8H,1-2H3,(H,21,22,23)/t8-/m1/s1
InChIKey	InChI	1.03	ZYAUUUUKFRDVKN-MRVPVSSYSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](Nc1nc(Cl)nc2n(C)ncc12)c3ccc(cc3)C(F)(F)F
SMILES	CACTVS	3.385	C[CH](Nc1nc(Cl)nc2n(C)ncc12)c3ccc(cc3)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C[C@H](c1ccc(cc1)C(F)(F)F)Nc2c3cnn(c3nc(n2)Cl)C
SMILES	OpenEye OEToolkits	2.0.6	CC(c1ccc(cc1)C(F)(F)F)Nc2c3cnn(c3nc(n2)Cl)C

218500

PDB entries from 2024-04-17

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