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BioLiP

PDB CCD ID: 6MR
Number of entries in BioLiP: 2
Chemical formula: C23 H19 I N2 O4 S
InChI: 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: BLBDKMAMVNXYIE-JOCHJYFZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OC(=O)[CH](Cc1c[nH]c2ccccc12)N[S](=O)(=O)c3ccc(cc3)c4ccc(I)cc4
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NS(=O)(=O)c3ccc(cc3)c4ccc(cc4)I
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)NS(=O)(=O)c3ccc(cc3)c4ccc(cc4)I
CACTVS 3.341OC(=O)[C@@H](Cc1c[nH]c2ccccc12)N[S](=O)(=O)c3ccc(cc3)c4ccc(I)cc4
ACDLabs 10.04Ic1ccc(cc1)c2ccc(cc2)S(=O)(=O)NC(C(=O)O)Cc4c3ccccc3nc4
Name:N-[(4'-IODOBIPHENYL-4-YL)SULFONYL]-D-TRYPTOPHAN
ZINC: ZINC000016052325
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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