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Summary Geometry Related PDB entries

885

Summary

Name:	1-[(2-AMINO-4-CHLORO-5-METHYLPHENYL)SULFONYL]-L-PROLINE
Synonyms:	1-(2-AMINO-4-CHLORO-5-METHYLPHENYLSULFONYL)PYRROLIDINE-2-CARBOXYLIC ACID
Formula:	C12 H15 Cl N2 O4 S
Formal charge:	0
Formula weight:	318.777 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	1-[(2-amino-4-chloro-5-methylphenyl)sulfonyl]-L-proline
OpenEye OEToolkits	1.5.0	(1R,2S)-1-(2-amino-4-chloro-5-methyl-phenyl)sulfonylpyrrolidine-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C2N(S(=O)(=O)c1cc(c(Cl)cc1N)C)CCC2
SMILES_CANONICAL	CACTVS	3.341	Cc1cc(c(N)cc1Cl)[S](=O)(=O)N2CCC[C@H]2C(O)=O
SMILES	CACTVS	3.341	Cc1cc(c(N)cc1Cl)[S](=O)(=O)N2CCC[CH]2C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1cc(c(cc1Cl)N)S(=O)(=O)[N@@]2CCC[C@H]2C(=O)O
SMILES	OpenEye OEToolkits	1.5.0	Cc1cc(c(cc1Cl)N)S(=O)(=O)N2CCCC2C(=O)O
InChI	InChI	1.03	InChI=1S/C12H15ClN2O4S/c1-7-5-11(9(14)6-8(7)13)20(18,19)15-4-2-3-10(15)12(16)17/h5-6,10H,2-4,14H2,1H3,(H,16,17)/t10-/m0/s1
InChIKey	InChI	1.03	OWYKAFABUYXQLE-JTQLQIEISA-N

222415

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