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BioLiP

PDB CCD ID: 33W
Number of entries in BioLiP: 1
Chemical formula: C7 H8 Br N O2 S
InChI: InChI=1S/C7H8BrNO2S/c8-6-2-1-4(12-6)3-5(9)7(10)11/h1-2,5H,3,9H2,(H,10,11)/t5-/m0/s1
InChIKey: LKORPMMOJAJYLC-YFKPBYRVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[C@@H](Cc1sc(Br)cc1)C(O)=O
CACTVS 3.385N[CH](Cc1sc(Br)cc1)C(O)=O
OpenEye OEToolkits 1.9.2c1cc(sc1CC(C(=O)O)N)Br
OpenEye OEToolkits 1.9.2c1cc(sc1C[C@@H](C(=O)O)N)Br
ACDLabs 12.01Brc1sc(cc1)CC(N)C(=O)O
Name:3-(5-bromothiophen-2-yl)-L-alanine
ZINC: ZINC000002529149
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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