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Summary Geometry Related PDB entries

4N7

Summary

Name:	1-[(1Z)-3-(4-methylphenyl)-3-oxo-1-phenylprop-1-en-1-yl]-L-proline
Formula:	C21 H21 N O3
Formal charge:	0
Formula weight:	335.396 Da
Component type:	L-peptide NH3 amino terminus

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[(1Z)-3-(4-methylphenyl)-3-oxo-1-phenylprop-1-en-1-yl]-L-proline
OpenEye OEToolkits	1.9.2	(2S)-1-[(Z)-3-(4-methylphenyl)-3-oxidanylidene-1-phenyl-prop-1-enyl]pyrrolidine-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N1(C(C(O)=O)CCC1)/C(=C\C(=O)c2ccc(cc2)C)c3ccccc3
InChI	InChI	1.03	InChI=1S/C21H21NO3/c1-15-9-11-17(12-10-15)20(23)14-19(16-6-3-2-4-7-16)22-13-5-8-18(22)21(24)25/h2-4,6-7,9-12,14,18H,5,8,13H2,1H3,(H,24,25)/b19-14-/t18-/m0/s1
InChIKey	InChI	1.03	IZNIJIYIMREDQL-OWBBTNHHSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(cc1)C(=O)\C=C(/N2CCC[C@H]2C(O)=O)c3ccccc3
SMILES	CACTVS	3.385	Cc1ccc(cc1)C(=O)C=C(N2CCC[CH]2C(O)=O)c3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1ccc(cc1)C(=O)/C=C(/c2ccccc2)\N3CCC[C@H]3C(=O)O
SMILES	OpenEye OEToolkits	1.9.2	Cc1ccc(cc1)C(=O)C=C(c2ccccc2)N3CCCC3C(=O)O

222415

건을2024-07-10부터공개중

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