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Summary Geometry Related PDB entries

7Y4

Summary

Name:	(3R)-1-{3-[5-(4-ethylphenyl)-1-methyl-1H-pyrazol-4-yl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-N,N-dimethylpyrrolidin-3-amine
Formula:	C24 H30 N8
Formal charge:	0
Formula weight:	430.549 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3R)-1-{3-[5-(4-ethylphenyl)-1-methyl-1H-pyrazol-4-yl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-N,N-dimethylpyrrolidin-3-amine
OpenEye OEToolkits	2.0.6	(3~{R})-1-[3-[5-(4-ethylphenyl)-1-methyl-pyrazol-4-yl]-1-methyl-pyrazolo[3,4-d]pyrimidin-4-yl]-~{N},~{N}-dimethyl-pyrrolidin-3-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(ccc(c1)c2c(cnn2C)c3c4c(n(C)n3)ncnc4N5CCC(C5)N(C)C)CC
InChI	InChI	1.03	InChI=1S/C24H30N8/c1-6-16-7-9-17(10-8-16)22-19(13-27-30(22)4)21-20-23(31(5)28-21)25-15-26-24(20)32-12-11-18(14-32)29(2)3/h7-10,13,15,18H,6,11-12,14H2,1-5H3/t18-/m1/s1
InChIKey	InChI	1.03	CRNMQZGODAGJNN-GOSISDBHSA-N
SMILES_CANONICAL	CACTVS	3.385	CCc1ccc(cc1)c2n(C)ncc2c3nn(C)c4ncnc(N5CC[C@H](C5)N(C)C)c34
SMILES	CACTVS	3.385	CCc1ccc(cc1)c2n(C)ncc2c3nn(C)c4ncnc(N5CC[CH](C5)N(C)C)c34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCc1ccc(cc1)c2c(cnn2C)c3c4c(ncnc4N5CC[C@H](C5)N(C)C)n(n3)C
SMILES	OpenEye OEToolkits	2.0.6	CCc1ccc(cc1)c2c(cnn2C)c3c4c(ncnc4N5CCC(C5)N(C)C)n(n3)C

223166

PDB entries from 2024-07-31

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