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Summary Geometry Related PDB entries

OHY

Summary

Name:	6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-propanoylpiperazin-1-yl)-1-[2-(propan-2-yl)phenyl]quinazolin-2(1H)-one
Formula:	C30 H30 Cl F N4 O3
Formal charge:	0
Formula weight:	549.036 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-propanoylpiperazin-1-yl)-1-[2-(propan-2-yl)phenyl]quinazolin-2(1H)-one
OpenEye OEToolkits	2.0.7	6-chloranyl-7-(2-fluoranyl-6-oxidanyl-phenyl)-4-(4-propanoylpiperazin-1-yl)-1-(2-propan-2-ylphenyl)quinazolin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)c1c(cccc1)N3c2cc(c(cc2C(=NC3=O)N4CCN(CC4)C(CC)=O)Cl)c5c(F)cccc5O
InChI	InChI	1.03	InChI=1S/C30H30ClFN4O3/c1-4-27(38)34-12-14-35(15-13-34)29-21-16-22(31)20(28-23(32)9-7-11-26(28)37)17-25(21)36(30(39)33-29)24-10-6-5-8-19(24)18(2)3/h5-11,16-18,37H,4,12-15H2,1-3H3
InChIKey	InChI	1.03	OCTKIXILUUVPLP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N1CCN(CC1)C2=NC(=O)N(c3ccccc3C(C)C)c4cc(c(Cl)cc24)c5c(O)cccc5F
SMILES	CACTVS	3.385	CCC(=O)N1CCN(CC1)C2=NC(=O)N(c3ccccc3C(C)C)c4cc(c(Cl)cc24)c5c(O)cccc5F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC(=O)N1CCN(CC1)C2=NC(=O)N(c3c2cc(c(c3)c4c(cccc4F)O)Cl)c5ccccc5C(C)C
SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)N1CCN(CC1)C2=NC(=O)N(c3c2cc(c(c3)c4c(cccc4F)O)Cl)c5ccccc5C(C)C

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数据于2024-07-17公开中

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