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Summary Geometry Related PDB entries

LI9

Summary

Name:	4-(4-FLUOROPHENYL)-1-METHYL-5-(2-{[(1S)-1-PHENYLETHYL]AMINO}PYRIMIDIN-4-YL)-2-PIPERIDIN-4-YL-1,2-DIHYDRO-3H-PYRAZOL-3-ONE
Formula:	C27 H29 F N6 O
Formal charge:	0
Formula weight:	472.557 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-(4-fluorophenyl)-1-methyl-5-(2-{[(1S)-1-phenylethyl]amino}pyrimidin-4-yl)-2-piperidin-4-yl-1,2-dihydro-3H-pyrazol-3-one
OpenEye OEToolkits	1.5.0	4-(4-fluorophenyl)-1-methyl-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-piperidin-4-yl-pyrazol-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc1ccc(cc1)C2=C(N(N(C2=O)C3CCNCC3)C)c4nc(ncc4)NC(c5ccccc5)C
SMILES_CANONICAL	CACTVS	3.341	C[C@H](Nc1nccc(n1)C2=C(C(=O)N(C3CCNCC3)N2C)c4ccc(F)cc4)c5ccccc5
SMILES	CACTVS	3.341	C[CH](Nc1nccc(n1)C2=C(C(=O)N(C3CCNCC3)N2C)c4ccc(F)cc4)c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[C@@H](c1ccccc1)Nc2nccc(n2)C3=C(C(=O)N(N3C)C4CCNCC4)c5ccc(cc5)F
SMILES	OpenEye OEToolkits	1.5.0	CC(c1ccccc1)Nc2nccc(n2)C3=C(C(=O)N(N3C)C4CCNCC4)c5ccc(cc5)F
InChI	InChI	1.03	InChI=1S/C27H29FN6O/c1-18(19-6-4-3-5-7-19)31-27-30-17-14-23(32-27)25-24(20-8-10-21(28)11-9-20)26(35)34(33(25)2)22-12-15-29-16-13-22/h3-11,14,17-18,22,29H,12-13,15-16H2,1-2H3,(H,30,31,32)/t18-/m0/s1
InChIKey	InChI	1.03	OYTOWRNFVUUVHK-SFHVURJKSA-N

222926

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