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Summary Geometry Related PDB entries

99V

Summary

Name:	6-{[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]amino}-1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one
Formula:	C27 H31 F N8 O2
Formal charge:	0
Formula weight:	518.586 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-{[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]amino}-1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one
OpenEye OEToolkits	2.0.6	6-[[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-1-[6-(2-oxidanylpropan-2-yl)pyridin-2-yl]-2-prop-2-enyl-pyrazolo[3,4-d]pyrimidin-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(nc(ccc1)N2N(C(=O)c3c2nc(nc3)Nc4cc(F)c(cc4)N5CCN(C)CC5)C\C=C)C(O)(C)C
InChI	InChI	1.03	InChI=1S/C27H31FN8O2/c1-5-11-35-25(37)19-17-29-26(32-24(19)36(35)23-8-6-7-22(31-23)27(2,3)38)30-18-9-10-21(20(28)16-18)34-14-12-33(4)13-15-34/h5-10,16-17,38H,1,11-15H2,2-4H3,(H,29,30,32)
InChIKey	InChI	1.03	LAMATIDTONUKGC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCN(CC1)c2ccc(Nc3ncc4C(=O)N(CC=C)N(c5cccc(n5)C(C)(C)O)c4n3)cc2F
SMILES	CACTVS	3.385	CN1CCN(CC1)c2ccc(Nc3ncc4C(=O)N(CC=C)N(c5cccc(n5)C(C)(C)O)c4n3)cc2F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(C)(c1cccc(n1)N2c3c(cnc(n3)Nc4ccc(c(c4)F)N5CCN(CC5)C)C(=O)N2CC=C)O
SMILES	OpenEye OEToolkits	2.0.6	CC(C)(c1cccc(n1)N2c3c(cnc(n3)Nc4ccc(c(c4)F)N5CCN(CC5)C)C(=O)N2CC=C)O

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