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Summary Geometry Related PDB entries

MKK

Summary

Name:	1-[(4R)-4-[3-(4-ACETYLPIPERAZIN-1-YL)PROPYL]-1-(2-FLUORO-5-METHYLPHENYL)-4-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-3-YL]ETHANONE
Formula:	C27 H33 F N4 O2
Formal charge:	0
Formula weight:	464.575 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	1-[(4R)-4-[3-(4-acetylpiperazin-1-yl)propyl]-1-(2-fluoro-5-methylphenyl)-4-phenyl-4,5-dihydro-1H-pyrazol-3-yl]ethanone
OpenEye OEToolkits	1.5.0	1-[(4R)-4-[3-(4-ethanoylpiperazin-1-yl)propyl]-1-(2-fluoro-5-methyl-phenyl)-4-phenyl-5H-pyrazol-3-yl]ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc1ccc(cc1N4N=C(C(=O)C)C(c2ccccc2)(CCCN3CCN(C(=O)C)CC3)C4)C
SMILES_CANONICAL	CACTVS	3.341	CC(=O)N1CCN(CCC[C@]2(CN(N=C2C(C)=O)c3cc(C)ccc3F)c4ccccc4)CC1
SMILES	CACTVS	3.341	CC(=O)N1CCN(CCC[C]2(CN(N=C2C(C)=O)c3cc(C)ccc3F)c4ccccc4)CC1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1ccc(c(c1)N2C[C@@](C(=N2)C(=O)C)(CCCN3CCN(CC3)C(=O)C)c4ccccc4)F
SMILES	OpenEye OEToolkits	1.5.0	Cc1ccc(c(c1)N2CC(C(=N2)C(=O)C)(CCCN3CCN(CC3)C(=O)C)c4ccccc4)F
InChI	InChI	1.03	InChI=1S/C27H33FN4O2/c1-20-10-11-24(28)25(18-20)32-19-27(26(29-32)21(2)33,23-8-5-4-6-9-23)12-7-13-30-14-16-31(17-15-30)22(3)34/h4-6,8-11,18H,7,12-17,19H2,1-3H3/t27-/m0/s1
InChIKey	InChI	1.03	RYUBEOMELHCHMO-MHZLTWQESA-N

224931

PDB entries from 2024-09-11

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