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Summary Geometry Related PDB entries

6MR

Summary

Name:	N-[(4'-IODOBIPHENYL-4-YL)SULFONYL]-D-TRYPTOPHAN
Formula:	C23 H19 I N2 O4 S
Formal charge:	0
Formula weight:	546.377 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N-[(4'-iodobiphenyl-4-yl)sulfonyl]-D-tryptophan
OpenEye OEToolkits	1.5.0	(2R)-3-(1H-indol-3-yl)-2-[[4-(4-iodophenyl)phenyl]sulfonylamino]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Ic1ccc(cc1)c2ccc(cc2)S(=O)(=O)NC(C(=O)O)Cc4c3ccccc3nc4
SMILES_CANONICAL	CACTVS	3.341	OC(=O)[C@@H](Cc1c[nH]c2ccccc12)N[S](=O)(=O)c3ccc(cc3)c4ccc(I)cc4
SMILES	CACTVS	3.341	OC(=O)[CH](Cc1c[nH]c2ccccc12)N[S](=O)(=O)c3ccc(cc3)c4ccc(I)cc4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)NS(=O)(=O)c3ccc(cc3)c4ccc(cc4)I
SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NS(=O)(=O)c3ccc(cc3)c4ccc(cc4)I
InChI	InChI	1.03	InChI=1S/C23H19IN2O4S/c24-18-9-5-15(6-10-18)16-7-11-19(12-8-16)31(29,30)26-22(23(27)28)13-17-14-25-21-4-2-1-3-20(17)21/h1-12,14,22,25-26H,13H2,(H,27,28)/t22-/m1/s1
InChIKey	InChI	1.03	BLBDKMAMVNXYIE-JOCHJYFZSA-N

248636

PDB entries from 2026-02-04

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