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BioLiP

PDB CCD ID: 64X
Number of entries in BioLiP: 7
Chemical formula: C11 H11 Br N2 O2
InChI: InChI=1S/C11H11BrN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1
InChIKey: KZDNJQUJBMDHJW-VIFPVBQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(cc1Br)c(c[nH]2)CC(C(=O)O)N
OpenEye OEToolkits 2.0.7c1cc2c(cc1Br)c(c[nH]2)C[C@@H](C(=O)O)N
CACTVS 3.385N[CH](Cc1c[nH]c2ccc(Br)cc12)C(O)=O
CACTVS 3.385N[C@@H](Cc1c[nH]c2ccc(Br)cc12)C(O)=O
Name:5-bromo-L-tryptophan
ChEMBL: CHEMBL320227
ZINC: ZINC000000057131
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).
  • 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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