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Summary Geometry Related PDB entries

4SS

Summary

Name:	(S)-2-(2-((2H-tetrazol-5-yl)methoxy)-4-methylphenyl)-1-(4-chlorophenyl)-6,7-diethoxy-1,2-dihydroisoquinolin-3(4H)-one
Formula:	C28 H28 Cl N5 O4
Formal charge:	0
Formula weight:	534.006 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1S)-1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(1H-tetrazol-5-ylmethoxy)phenyl]-1,4-dihydroisoquinolin-3(2H)-one
OpenEye OEToolkits	1.9.2	(1S)-1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(1H-1,2,3,4-tetrazol-5-ylmethoxy)phenyl]-1,4-dihydroisoquinolin-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c5(ccc(C3N(c1c(cc(C)cc1)OCc2nnnn2)C(=O)Cc4c3cc(c(c4)OCC)OCC)cc5)Cl
InChI	InChI	1.03	InChI=1S/C28H28ClN5O4/c1-4-36-24-13-19-14-27(35)34(22-11-6-17(3)12-23(22)38-16-26-30-32-33-31-26)28(18-7-9-20(29)10-8-18)21(19)15-25(24)37-5-2/h6-13,15,28H,4-5,14,16H2,1-3H3,(H,30,31,32,33)/t28-/m0/s1
InChIKey	InChI	1.03	FOCZOWVAISYOAB-NDEPHWFRSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOc1cc2CC(=O)N([C@@H](c3ccc(Cl)cc3)c2cc1OCC)c4ccc(C)cc4OCc5[nH]nnn5
SMILES	CACTVS	3.385	CCOc1cc2CC(=O)N([CH](c3ccc(Cl)cc3)c2cc1OCC)c4ccc(C)cc4OCc5[nH]nnn5
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CCOc1cc2c(cc1OCC)[C@@H](N(C(=O)C2)c3ccc(cc3OCc4[nH]nnn4)C)c5ccc(cc5)Cl
SMILES	OpenEye OEToolkits	1.9.2	CCOc1cc2c(cc1OCC)C(N(C(=O)C2)c3ccc(cc3OCc4[nH]nnn4)C)c5ccc(cc5)Cl

222415

数据于2024-07-10公开中

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