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Summary Geometry Related PDB entries

R0Q

Summary

Name:	methyl ({(4R)-6-chloro-4-[(isoquinolin-4-yl)carbamoyl]-3,4-dihydro-2H-1-benzopyran-4-yl}methyl)carbamate
Formula:	C22 H20 Cl N3 O4
Formal charge:	0
Formula weight:	425.865 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	methyl ({(4R)-6-chloro-4-[(isoquinolin-4-yl)carbamoyl]-3,4-dihydro-2H-1-benzopyran-4-yl}methyl)carbamate
OpenEye OEToolkits	2.0.7	methyl ~{N}-[[(4~{R})-6-chloranyl-4-(isoquinolin-4-ylcarbamoyl)-2,3-dihydrochromen-4-yl]methyl]carbamate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC)NCC1(CCOc2ccc(Cl)cc21)C(=O)Nc1cncc2ccccc21
InChI	InChI	1.06	InChI=1S/C22H20ClN3O4/c1-29-21(28)25-13-22(8-9-30-19-7-6-15(23)10-17(19)22)20(27)26-18-12-24-11-14-4-2-3-5-16(14)18/h2-7,10-12H,8-9,13H2,1H3,(H,25,28)(H,26,27)/t22-/m0/s1
InChIKey	InChI	1.06	XCYDEVNRWFWHLA-QFIPXVFZSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)NC[C@]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34
SMILES	CACTVS	3.385	COC(=O)NC[C]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COC(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4
SMILES	OpenEye OEToolkits	2.0.7	COC(=O)NCC1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4

221716

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