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Summary Geometry Related PDB entries

1E6

Summary

Name:	6-({2-[(5-chloro-4-{[(2S)-2,3-dihydroxypropyl]oxy}-2-methoxyphenyl)amino]-2-oxoethyl}sulfanyl)pyridine-3-carboxylic acid
Formula:	C18 H19 Cl N2 O7 S
Formal charge:	0
Formula weight:	442.871 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-({2-[(5-chloro-4-{[(2S)-2,3-dihydroxypropyl]oxy}-2-methoxyphenyl)amino]-2-oxoethyl}sulfanyl)pyridine-3-carboxylic acid
OpenEye OEToolkits	1.7.6	6-[2-[[4-[(2S)-2,3-bis(oxidanyl)propoxy]-5-chloranyl-2-methoxy-phenyl]amino]-2-oxidanylidene-ethyl]sulfanylpyridine-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc(c(OC)cc1OCC(O)CO)NC(=O)CSc2ncc(cc2)C(=O)O
InChI	InChI	1.03	InChI=1S/C18H19ClN2O7S/c1-27-15-5-14(28-8-11(23)7-22)12(19)4-13(15)21-16(24)9-29-17-3-2-10(6-20-17)18(25)26/h2-6,11,22-23H,7-9H2,1H3,(H,21,24)(H,25,26)/t11-/m0/s1
InChIKey	InChI	1.03	JUOFKXYNMCCWAA-NSHDSACASA-N
SMILES_CANONICAL	CACTVS	3.370	COc1cc(OC[C@@H](O)CO)c(Cl)cc1NC(=O)CSc2ccc(cn2)C(O)=O
SMILES	CACTVS	3.370	COc1cc(OC[CH](O)CO)c(Cl)cc1NC(=O)CSc2ccc(cn2)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	COc1cc(c(cc1NC(=O)CSc2ccc(cn2)C(=O)O)Cl)OC[C@H](CO)O
SMILES	OpenEye OEToolkits	1.7.6	COc1cc(c(cc1NC(=O)CSc2ccc(cn2)C(=O)O)Cl)OCC(CO)O

227111

数据于2024-11-06公开中

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