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Summary Geometry Related PDB entries

DPS

Summary

Name:	3-(1H-INDOL-3-YL)-2-[4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-PROPIONIC ACID
Formula:	C28 H29 N3 O4 S
Formal charge:	0
Formula weight:	503.613 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N-{[4-(4-phenylpiperidin-1-yl)phenyl]sulfonyl}-L-tryptophan
OpenEye OEToolkits	1.5.0	(2S)-3-(1H-indol-3-yl)-2-[[4-(4-phenylpiperidin-1-yl)phenyl]sulfonylamino]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(NS(=O)(=O)c1ccc(cc1)N3CCC(c2ccccc2)CC3)Cc5c4ccccc4nc5
SMILES_CANONICAL	CACTVS	3.341	OC(=O)[C@H](Cc1c[nH]c2ccccc12)N[S](=O)(=O)c3ccc(cc3)N4CCC(CC4)c5ccccc5
SMILES	CACTVS	3.341	OC(=O)[CH](Cc1c[nH]c2ccccc12)N[S](=O)(=O)c3ccc(cc3)N4CCC(CC4)c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc(cc1)C2CCN(CC2)c3ccc(cc3)S(=O)(=O)N[C@@H](Cc4c[nH]c5c4cccc5)C(=O)O
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)C2CCN(CC2)c3ccc(cc3)S(=O)(=O)NC(Cc4c[nH]c5c4cccc5)C(=O)O
InChI	InChI	1.03	InChI=1S/C28H29N3O4S/c32-28(33)27(18-22-19-29-26-9-5-4-8-25(22)26)30-36(34,35)24-12-10-23(11-13-24)31-16-14-21(15-17-31)20-6-2-1-3-7-20/h1-13,19,21,27,29-30H,14-18H2,(H,32,33)/t27-/m0/s1
InChIKey	InChI	1.03	ULOTXPTWJAUGGE-MHZLTWQESA-N

223532

건을2024-08-07부터공개중

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