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BioLiP

PDB CCD ID: 67I
Number of entries in BioLiP: 9
Chemical formula: C11 H10 Br2 N2 O2
InChI: InChI=1S/C11H10Br2N2O2/c12-6-2-7-5(1-9(14)11(16)17)4-15-10(7)8(13)3-6/h2-4,9,15H,1,14H2,(H,16,17)/t9-/m0/s1
InChIKey: UURVQGNSCUCIQS-VIFPVBQESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[CH](Cc1c[nH]c2c(Br)cc(Br)cc12)C(O)=O
CACTVS 3.385N[C@@H](Cc1c[nH]c2c(Br)cc(Br)cc12)C(O)=O
OpenEye OEToolkits 2.0.7c1c(cc(c2c1c(c[nH]2)C[C@@H](C(=O)O)N)Br)Br
OpenEye OEToolkits 2.0.7c1c(cc(c2c1c(c[nH]2)CC(C(=O)O)N)Br)Br
Name:(2S)-2-azanyl-3-[5,7-bis(bromanyl)-1H-indol-3-yl]propanoic acid
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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