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Summary Geometry Related PDB entries

8Z1

Summary

Name:	(4R)-6-amino-3-methyl-4-(propan-2-yl)-4-[3-(pyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
Formula:	C22 H24 F3 N5 O
Formal charge:	0
Formula weight:	431.454 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4R)-6-amino-3-methyl-4-(propan-2-yl)-4-[3-(pyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
OpenEye OEToolkits	2.0.6	(4~{R})-6-azanyl-3-methyl-4-propan-2-yl-4-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1~{H}-pyrano[2,3-c]pyrazole-5-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#CC=1C(c2c(OC=1N)nnc2C)(c3cc(C(F)(F)F)cc(c3)N4CCCC4)C(C)C
InChI	InChI	1.03	InChI=1S/C22H24F3N5O/c1-12(2)21(17(11-26)19(27)31-20-18(21)13(3)28-29-20)14-8-15(22(23,24)25)10-16(9-14)30-6-4-5-7-30/h8-10,12H,4-7,27H2,1-3H3,(H,28,29)/t21-/m0/s1
InChIKey	InChI	1.03	NOKJZHRLDAOFCV-NRFANRHFSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)N3CCCC3)C(=C(N)Oc4[nH]nc(C)c14)C#N
SMILES	CACTVS	3.385	CC(C)[C]1(c2cc(cc(c2)C(F)(F)F)N3CCCC3)C(=C(N)Oc4[nH]nc(C)c14)C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1c2c([nH]n1)OC(=C([C@@]2(c3cc(cc(c3)N4CCCC4)C(F)(F)F)C(C)C)C#N)N
SMILES	OpenEye OEToolkits	2.0.6	Cc1c2c([nH]n1)OC(=C(C2(c3cc(cc(c3)N4CCCC4)C(F)(F)F)C(C)C)C#N)N

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PDB entries from 2024-08-07

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