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Summary Geometry Related PDB entries

SRU

Summary

Name:	1-[(5S)-5-(3,4-dimethoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one
Formula:	C19 H20 N2 O3
Formal charge:	0
Formula weight:	324.374 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[(5S)-5-(3,4-dimethoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one
OpenEye OEToolkits	2.0.7	1-[(3~{S})-3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(C)N1N=C(CC1c1ccc(OC)c(OC)c1)c1ccccc1
InChI	InChI	1.06	InChI=1S/C19H20N2O3/c1-13(22)21-17(12-16(20-21)14-7-5-4-6-8-14)15-9-10-18(23-2)19(11-15)24-3/h4-11,17H,12H2,1-3H3/t17-/m0/s1
InChIKey	InChI	1.06	FOIXJKJVLPARQZ-KRWDZBQOSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1OC)[C@@H]2CC(=NN2C(C)=O)c3ccccc3
SMILES	CACTVS	3.385	COc1ccc(cc1OC)[CH]2CC(=NN2C(C)=O)c3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)N1[C@@H](CC(=N1)c2ccccc2)c3ccc(c(c3)OC)OC
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)N1C(CC(=N1)c2ccccc2)c3ccc(c(c3)OC)OC

226707

数据于2024-10-30公开中

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