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Summary Geometry Related PDB entries

TC0

Summary

Name:	4'-[5-[[3-[(CYCLOPROPYLAMINO)METHYL]PHENYL]AMINO]-1H-PYRAZOL-3-YL]-[1,1'-BIPHENYL]-2,4-DIOL
Formula:	C25 H24 N4 O2
Formal charge:	0
Formula weight:	412.484 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4'-[3-({4-[(cyclopropylamino)methyl]phenyl}amino)-1H-pyrazol-5-yl]biphenyl-2,4-diol
OpenEye OEToolkits	1.9.2	4-[4-[3-[[4-[(cyclopropylamino)methyl]phenyl]amino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc1ccc(c(O)c1)c5ccc(c2cc(nn2)Nc3ccc(cc3)CNC4CC4)cc5
InChI	InChI	1.03	InChI=1S/C25H24N4O2/c30-21-11-12-22(24(31)13-21)17-3-5-18(6-4-17)23-14-25(29-28-23)27-20-7-1-16(2-8-20)15-26-19-9-10-19/h1-8,11-14,19,26,30-31H,9-10,15H2,(H2,27,28,29)
InChIKey	InChI	1.03	GRGYFHNWICGOLR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(c(O)c1)c2ccc(cc2)c3[nH]nc(Nc4ccc(CNC5CC5)cc4)c3
SMILES	CACTVS	3.385	Oc1ccc(c(O)c1)c2ccc(cc2)c3[nH]nc(Nc4ccc(CNC5CC5)cc4)c3
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(ccc1CNC2CC2)Nc3cc([nH]n3)c4ccc(cc4)c5ccc(cc5O)O
SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1CNC2CC2)Nc3cc([nH]n3)c4ccc(cc4)c5ccc(cc5O)O

223532

건을2024-08-07부터공개중

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