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Summary Geometry Related PDB entries

WP7

Summary

Name:	(4S)-6-CHLORO-3-{2-[4-(FURAN-2-YLCARBONYL)PIPERAZIN-1-YL]ETHYL}-2-METHYL-4-PHENYL-3,4-DIHYDROQUINAZOLINE
Formula:	C26 H27 Cl N4 O2
Formal charge:	0
Formula weight:	462.971 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(4S)-6-chloro-3-{2-[4-(furan-2-ylcarbonyl)piperazin-1-yl]ethyl}-2-methyl-4-phenyl-3,4-dihydroquinazoline
OpenEye OEToolkits	1.6.1	[4-[2-[(4S)-6-chloro-2-methyl-4-phenyl-4H-quinazolin-3-yl]ethyl]piperazin-1-yl]-(furan-2-yl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(N4CCN(CCN3C(=Nc1ccc(Cl)cc1C3c2ccccc2)C)CC4)c5occc5
SMILES_CANONICAL	CACTVS	3.352	CC1=Nc2ccc(Cl)cc2[C@@H](N1CCN3CCN(CC3)C(=O)c4occc4)c5ccccc5
SMILES	CACTVS	3.352	CC1=Nc2ccc(Cl)cc2[CH](N1CCN3CCN(CC3)C(=O)c4occc4)c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	1.6.1	CC1=Nc2ccc(cc2[C@@H](N1CCN3CCN(CC3)C(=O)c4ccco4)c5ccccc5)Cl
SMILES	OpenEye OEToolkits	1.6.1	CC1=Nc2ccc(cc2C(N1CCN3CCN(CC3)C(=O)c4ccco4)c5ccccc5)Cl
InChI	InChI	1.03	InChI=1S/C26H27ClN4O2/c1-19-28-23-10-9-21(27)18-22(23)25(20-6-3-2-4-7-20)31(19)16-13-29-11-14-30(15-12-29)26(32)24-8-5-17-33-24/h2-10,17-18,25H,11-16H2,1H3/t25-/m0/s1
InChIKey	InChI	1.03	LZBVDXKZVXPKHV-VWLOTQADSA-N

219869

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