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Summary Geometry Related PDB entries

CJD

Summary

Name:	5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-7-[(R)-methoxy(oxetan-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one
Formula:	C22 H24 Cl2 N2 O5
Formal charge:	0
Formula weight:	467.342 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-7-[(R)-methoxy(oxetan-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one
OpenEye OEToolkits	2.0.6	5,8-bis(chloranyl)-2-[(4-methoxy-6-methyl-2-oxidanylidene-1~{H}-pyridin-3-yl)methyl]-7-[(~{R})-methoxy(oxetan-3-yl)methyl]-3,4-dihydroisoquinolin-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c12c(cc(c(c1C(=O)N(CC2)CC3=C(C=C(C)NC3=O)OC)Cl)C(C4COC4)OC)Cl
InChI	InChI	1.03	InChI=1S/C22H24Cl2N2O5/c1-11-6-17(29-2)15(21(27)25-11)8-26-5-4-13-16(23)7-14(19(24)18(13)22(26)28)20(30-3)12-9-31-10-12/h6-7,12,20H,4-5,8-10H2,1-3H3,(H,25,27)/t20-/m1/s1
InChIKey	InChI	1.03	RXCVUHMIWHRLDF-HXUWFJFHSA-N
SMILES_CANONICAL	CACTVS	3.385	CO[C@H](C1COC1)c2cc(Cl)c3CCN(CC4=C(OC)C=C(C)NC4=O)C(=O)c3c2Cl
SMILES	CACTVS	3.385	CO[CH](C1COC1)c2cc(Cl)c3CCN(CC4=C(OC)C=C(C)NC4=O)C(=O)c3c2Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC1=CC(=C(C(=O)N1)CN2CCc3c(cc(c(c3C2=O)Cl)[C@@H](C4COC4)OC)Cl)OC
SMILES	OpenEye OEToolkits	2.0.6	CC1=CC(=C(C(=O)N1)CN2CCc3c(cc(c(c3C2=O)Cl)C(C4COC4)OC)Cl)OC

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