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Summary Geometry Related PDB entries

3UR

Summary

Name:	(3S)-1-{6-[5-(2,6-difluorophenyl)-2H-indazol-3-yl]pyrazin-2-yl}piperidin-3-amine
Formula:	C22 H20 F2 N6
Formal charge:	0
Formula weight:	406.431 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3S)-1-{6-[5-(2,6-difluorophenyl)-2H-indazol-3-yl]pyrazin-2-yl}piperidin-3-amine
OpenEye OEToolkits	1.7.6	(3S)-1-[6-[5-[2,6-bis(fluoranyl)phenyl]-2H-indazol-3-yl]pyrazin-2-yl]piperidin-3-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc5cccc(F)c5c3cc4c(c2nc(N1CCCC(N)C1)cnc2)nnc4cc3
InChI	InChI	1.03	InChI=1S/C22H20F2N6/c23-16-4-1-5-17(24)21(16)13-6-7-18-15(9-13)22(29-28-18)19-10-26-11-20(27-19)30-8-2-3-14(25)12-30/h1,4-7,9-11,14H,2-3,8,12,25H2,(H,28,29)/t14-/m0/s1
InChIKey	InChI	1.03	HWIDISMNBLRQNP-AWEZNQCLSA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@H]1CCCN(C1)c2cncc(n2)c3[nH]nc4ccc(cc34)c5c(F)cccc5F
SMILES	CACTVS	3.385	N[CH]1CCCN(C1)c2cncc(n2)c3[nH]nc4ccc(cc34)c5c(F)cccc5F
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(c(c(c1)F)c2ccc3c(c2)c([nH]n3)c4cncc(n4)N5CCC[C@@H](C5)N)F
SMILES	OpenEye OEToolkits	1.7.6	c1cc(c(c(c1)F)c2ccc3c(c2)c([nH]n3)c4cncc(n4)N5CCCC(C5)N)F

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