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Summary Geometry Related PDB entries

ORB

Summary

Name:	N-{(1R)-1-[4-(2-CHLORO-5-FLUOROPYRIDIN-3-YL)PHENYL]ETHYL}-3,5-DIMETHYLISOXAZOLE-4-SULFONAMIDE
Formula:	C18 H17 Cl F N3 O3 S
Formal charge:	0
Formula weight:	409.862 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{(1R)-1-[4-(2-chloro-5-fluoropyridin-3-yl)phenyl]ethyl}-3,5-dimethyl-1,2-oxazole-4-sulfonamide
OpenEye OEToolkits	1.9.2	N-[(1R)-1-[4-(2-chloranyl-5-fluoranyl-pyridin-3-yl)phenyl]ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(c1c(onc1C)C)NC(c3ccc(c2cc(F)cnc2Cl)cc3)C
InChI	InChI	1.03	InChI=1S/C18H17ClFN3O3S/c1-10(23-27(24,25)17-11(2)22-26-12(17)3)13-4-6-14(7-5-13)16-8-15(20)9-21-18(16)19/h4-10,23H,1-3H3/t10-/m1/s1
InChIKey	InChI	1.03	UOZIRTCHSJAAOG-SNVBAGLBSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](N[S](=O)(=O)c1c(C)onc1C)c2ccc(cc2)c3cc(F)cnc3Cl
SMILES	CACTVS	3.385	C[CH](N[S](=O)(=O)c1c(C)onc1C)c2ccc(cc2)c3cc(F)cnc3Cl
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1c(c(on1)C)S(=O)(=O)N[C@H](C)c2ccc(cc2)c3cc(cnc3Cl)F
SMILES	OpenEye OEToolkits	1.9.2	Cc1c(c(on1)C)S(=O)(=O)NC(C)c2ccc(cc2)c3cc(cnc3Cl)F

227344

數據於2024-11-13公開中

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