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Summary Geometry Related PDB entries

V81

Summary

Name:	5-[2-amino-3-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-2,3-dihydro-1H-isoindol-1-one
Formula:	C24 H22 F3 N7 O
Formal charge:	0
Formula weight:	481.473 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-[2-amino-3-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-2,3-dihydro-1H-isoindol-1-one
OpenEye OEToolkits	2.0.7	5-[2-azanyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1~{S})-1-cyclopropylethyl]-7-(trifluoromethyl)-3~{H}-isoindol-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(F)(F)(c1cc(cc3c1C(=O)N(C(C2CC2)C)C3)c4nc6n(cc4)nc(c6c5cn(C)nc5)N)F
InChI	InChI	1.03	InChI=1S/C24H22F3N7O/c1-12(13-3-4-13)33-11-15-7-14(8-17(24(25,26)27)19(15)23(33)35)18-5-6-34-22(30-18)20(21(28)31-34)16-9-29-32(2)10-16/h5-10,12-13H,3-4,11H2,1-2H3,(H2,28,31)/t12-/m0/s1
InChIKey	InChI	1.03	CYAPSTHKVSVUQB-LBPRGKRZSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](C1CC1)N2Cc3cc(cc(c3C2=O)C(F)(F)F)c4ccn5nc(N)c(c6cnn(C)c6)c5n4
SMILES	CACTVS	3.385	C[CH](C1CC1)N2Cc3cc(cc(c3C2=O)C(F)(F)F)c4ccn5nc(N)c(c6cnn(C)c6)c5n4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H](C1CC1)N2Cc3cc(cc(c3C2=O)C(F)(F)F)c4ccn5c(n4)c(c(n5)N)c6cnn(c6)C
SMILES	OpenEye OEToolkits	2.0.7	CC(C1CC1)N2Cc3cc(cc(c3C2=O)C(F)(F)F)c4ccn5c(n4)c(c(n5)N)c6cnn(c6)C

222624

건을2024-07-17부터공개중

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