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BioLiP

PDB CCD ID: A1ILR
Number of entries in BioLiP: 1
Chemical formula: C8 H12 N2 O3 S
InChI: InChI=1S/C8H12N2O3S/c9-5(8(12)13)4-10-7(11)6-2-1-3-14-6/h1-2,5,14H,3-4,9H2,(H,10,11)(H,12,13)/t5-/m1/s1
InChIKey: LLJIKQBQQAOIEI-RXMQYKEDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C1C=CC(=S1)C(=O)NCC(C(=O)O)N
OpenEye OEToolkits 2.0.7C1C=CC(=S1)C(=O)NC[C@H](C(=O)O)N
CACTVS 3.385N[CH](CNC(=O)C1=[SH]CC=C1)C(O)=O
CACTVS 3.385N[C@H](CNC(=O)C1=[SH]CC=C1)C(O)=O
Name:(2~{R})-2-azanyl-3-(2~{H}-thiophen-5-ylcarbonylamino)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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