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Summary Geometry Related PDB entries

QKP

Summary

Name:	2-{4-[(2R)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-3,5-dimethylphenyl}-5,7-dimethoxy-4H-1-benzopyran-4-one
Formula:	C27 H34 N2 O6
Formal charge:	0
Formula weight:	482.569 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-{4-[(2R)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-3,5-dimethylphenyl}-5,7-dimethoxy-4H-1-benzopyran-4-one
OpenEye OEToolkits	2.0.7	2-[3,5-dimethyl-4-[(2~{R})-3-(4-methylpiperazin-1-yl)-2-oxidanyl-propoxy]phenyl]-5,7-dimethoxy-chromen-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2(OCC(CN1CCN(CC1)C)O)c(cc(cc2C)C3=CC(c4c(cc(cc4O3)OC)OC)=O)C
InChI	InChI	1.03	InChI=1S/C27H34N2O6/c1-17-10-19(23-14-22(31)26-24(33-5)12-21(32-4)13-25(26)35-23)11-18(2)27(17)34-16-20(30)15-29-8-6-28(3)7-9-29/h10-14,20,30H,6-9,15-16H2,1-5H3/t20-/m1/s1
InChIKey	InChI	1.03	UDPXIEUTIPNLKC-HXUWFJFHSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(OC)c2C(=O)C=C(Oc2c1)c3cc(C)c(OC[C@H](O)CN4CCN(C)CC4)c(C)c3
SMILES	CACTVS	3.385	COc1cc(OC)c2C(=O)C=C(Oc2c1)c3cc(C)c(OC[CH](O)CN4CCN(C)CC4)c(C)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(cc(c1OC[C@@H](CN2CCN(CC2)C)O)C)C3=CC(=O)c4c(cc(cc4OC)OC)O3
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(cc(c1OCC(CN2CCN(CC2)C)O)C)C3=CC(=O)c4c(cc(cc4OC)OC)O3

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