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Summary Geometry Related PDB entries

9YO

Summary

Name:	1-[(2-chlorophenyl)sulfonyl]-5-methyl-3-[(4R)-2-methyl-4,5-dihydro-1H-imidazol-4-yl]-1H-indole
Formula:	C19 H18 Cl N3 O2 S
Formal charge:	0
Formula weight:	387.883 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[(2-chlorophenyl)sulfonyl]-5-methyl-3-[(4R)-2-methyl-4,5-dihydro-1H-imidazol-4-yl]-1H-indole
OpenEye OEToolkits	2.0.6	1-(2-chlorophenyl)sulfonyl-5-methyl-3-[(4~{R})-2-methyl-4,5-dihydro-1~{H}-imidazol-4-yl]indole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c4(S(=O)(n3c1ccc(C)cc1c(C2CNC(C)=N2)c3)=O)ccccc4Cl
InChI	InChI	1.03	InChI=1S/C19H18ClN3O2S/c1-12-7-8-18-14(9-12)15(17-10-21-13(2)22-17)11-23(18)26(24,25)19-6-4-3-5-16(19)20/h3-9,11,17H,10H2,1-2H3,(H,21,22)/t17-/m0/s1
InChIKey	InChI	1.03	QKLXECCUITXSOU-KRWDZBQOSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc2n(cc([C@@H]3CNC(=N3)C)c2c1)[S](=O)(=O)c4ccccc4Cl
SMILES	CACTVS	3.385	Cc1ccc2n(cc([CH]3CNC(=N3)C)c2c1)[S](=O)(=O)c4ccccc4Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1ccc2c(c1)c(cn2S(=O)(=O)c3ccccc3Cl)[C@@H]4CNC(=N4)C
SMILES	OpenEye OEToolkits	2.0.6	Cc1ccc2c(c1)c(cn2S(=O)(=O)c3ccccc3Cl)C4CNC(=N4)C

222624

數據於2024-07-17公開中

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