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Summary Geometry Related PDB entries

237

Summary

Name:	(2R,4R)-N~1~-(4-CHLOROPHENYL)-N~2~-[3-FLUORO-2'-(METHYLSULFONYL)BIPHENYL-4-YL]-4-METHOXYPYRROLIDINE-1,2-DICARBOXAMIDE
Formula:	C26 H25 Cl F N3 O5 S
Formal charge:	0
Formula weight:	546.01 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2R,4R)-N~1~-(4-chlorophenyl)-N~2~-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]-4-methoxypyrrolidine-1,2-dicarboxamide
OpenEye OEToolkits	1.5.0	(2R,4R)-N-(4-chlorophenyl)-N'-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-methoxy-pyrrolidine-1,2-dicarboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(Nc1ccc(Cl)cc1)N4C(C(=O)Nc3ccc(c2ccccc2S(=O)(=O)C)cc3F)CC(OC)C4
SMILES_CANONICAL	CACTVS	3.341	CO[C@@H]1C[C@@H](N(C1)C(=O)Nc2ccc(Cl)cc2)C(=O)Nc3ccc(cc3F)c4ccccc4[S](C)(=O)=O
SMILES	CACTVS	3.341	CO[CH]1C[CH](N(C1)C(=O)Nc2ccc(Cl)cc2)C(=O)Nc3ccc(cc3F)c4ccccc4[S](C)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CO[C@@H]1C[C@@H](N(C1)C(=O)Nc2ccc(cc2)Cl)C(=O)Nc3ccc(cc3F)c4ccccc4S(=O)(=O)C
SMILES	OpenEye OEToolkits	1.5.0	COC1CC(N(C1)C(=O)Nc2ccc(cc2)Cl)C(=O)Nc3ccc(cc3F)c4ccccc4S(=O)(=O)C
InChI	InChI	1.03	InChI=1S/C26H25ClFN3O5S/c1-36-19-14-23(31(15-19)26(33)29-18-10-8-17(27)9-11-18)25(32)30-22-12-7-16(13-21(22)28)20-5-3-4-6-24(20)37(2,34)35/h3-13,19,23H,14-15H2,1-2H3,(H,29,33)(H,30,32)/t19-,23-/m1/s1
InChIKey	InChI	1.03	QBTQRXKLWHEJQY-AUSIDOKSSA-N

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PDB entries from 2024-04-24

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