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Summary Geometry Related PDB entries

MZQ

Summary

Name:	7-[2,4-bis(fluoranyl)phenyl]-3-[(3~{R})-1-propanoylpyrrolidin-3-yl]-4~{H}-isoquinolin-1-one
Formula:	C22 H20 F2 N2 O2
Formal charge:	0
Formula weight:	382.403 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	7-[2,4-bis(fluoranyl)phenyl]-3-[(3~{R})-1-propanoylpyrrolidin-3-yl]-4~{H}-isoquinolin-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C22H20F2N2O2/c1-2-21(27)26-8-7-15(12-26)20-10-14-4-3-13(9-18(14)22(28)25-20)17-6-5-16(23)11-19(17)24/h3-6,9,11,15H,2,7-8,10,12H2,1H3/t15-/m1/s1
InChIKey	InChI	1.03	ZVHLLUCPMIPZMN-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N1CC[C@H](C1)C2=NC(=O)c3cc(ccc3C2)c4ccc(F)cc4F
SMILES	CACTVS	3.385	CCC(=O)N1CC[CH](C1)C2=NC(=O)c3cc(ccc3C2)c4ccc(F)cc4F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC(=O)N1CC[C@H](C1)C2=NC(=O)c3cc(ccc3C2)c4ccc(cc4F)F
SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)N1CCC(C1)C2=NC(=O)c3cc(ccc3C2)c4ccc(cc4F)F

220472

PDB entries from 2024-05-29

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