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Summary Geometry Related PDB entries

I2S

Summary

Name:	(7Z)-7-{[(4-chlorophenyl)methyl]imino}-1-(4-methylbenzene-1-sulfonyl)-3,4,5,7-tetrahydropyrrolo[4,3,2-de]quinolin-8(1H)-one
Formula:	C24 H20 Cl N3 O3 S
Formal charge:	0
Formula weight:	465.952 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(7Z)-7-{[(4-chlorophenyl)methyl]imino}-1-(4-methylbenzene-1-sulfonyl)-3,4,5,7-tetrahydropyrrolo[4,3,2-de]quinolin-8(1H)-one
OpenEye OEToolkits	2.0.7	(10~{Z})-10-[(4-chlorophenyl)methylimino]-2-(4-methylphenyl)sulfonyl-2,7-diazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),3,8-trien-11-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1ccc(cc1)S(=O)(=O)n1cc2CCNC3=C\C(=N\Cc4ccc(Cl)cc4)C(=O)c1c32
InChI	InChI	1.03	InChI=1S/C24H20ClN3O3S/c1-15-2-8-19(9-3-15)32(30,31)28-14-17-10-11-26-20-12-21(24(29)23(28)22(17)20)27-13-16-4-6-18(25)7-5-16/h2-9,12,14,26H,10-11,13H2,1H3/b27-21-
InChIKey	InChI	1.03	YHPTUFIYXZJEEX-MEFGMAGPSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(cc1)[S](=O)(=O)n2cc3CCNC4=CC(=NCc5ccc(Cl)cc5)C(=O)c2c34
SMILES	CACTVS	3.385	Cc1ccc(cc1)[S](=O)(=O)n2cc3CCNC4=CC(=NCc5ccc(Cl)cc5)C(=O)c2c34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1)S(=O)(=O)n2cc3c4c2C(=O)/C(=N\Cc5ccc(cc5)Cl)/C=C4NCC3
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1)S(=O)(=O)n2cc3c4c2C(=O)C(=NCc5ccc(cc5)Cl)C=C4NCC3

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PDB entries from 2024-07-10

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