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BioLiP

PDB CCD ID: A1ILT
Number of entries in BioLiP: 1
Chemical formula: C12 H12 Br F N2 O3 S
InChI: InChI=1S/C12H12BrFN2O3S/c13-6-1-2-7(14)5-3-9(20-10(5)6)11(17)16-4-8(15)12(18)19/h1-2,8,20H,3-4,15H2,(H,16,17)(H,18,19)/t8-/m1/s1
InChIKey: JJQWSFTXAIAWHD-MRVPVSSYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c2c(c1F)CC(=S2)C(=O)NCC(C(=O)O)N)Br
CACTVS 3.385N[CH](CNC(=O)C1=[SH]c2c(Br)ccc(F)c2C1)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(c2c(c1F)CC(=S2)C(=O)NC[C@H](C(=O)O)N)Br
CACTVS 3.385N[C@H](CNC(=O)C1=[SH]c2c(Br)ccc(F)c2C1)C(O)=O
Name:(2~{R})-2-azanyl-3-[(7-bromanyl-4-fluoranyl-3~{H}-1-benzothiophen-2-yl)carbonylamino]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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