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BioLiP

PDB CCD ID: RRT
Number of entries in BioLiP: 1
Chemical formula: C12 H15 N O3 S
InChI: InChI=1S/C12H15NO3S/c14-11(7-12(15)16)13-10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,14)(H,15,16)/t10-/m1/s1
InChIKey: REPVVNYZORKKPQ-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@H](CS)NC(=O)CC(=O)O
ACDLabs 10.04O=C(O)CC(=O)NC(Cc1ccccc1)CS
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(CS)NC(=O)CC(=O)O
CACTVS 3.341OC(=O)CC(=O)N[CH](CS)Cc1ccccc1
CACTVS 3.341OC(=O)CC(=O)N[C@@H](CS)Cc1ccccc1
Name:(R)-RETRO-THIORPHAN;
3-{[(1R)-1-BENZYL-2-SULFANYLETHYL]AMINO}-3-OXOPROPANOIC ACID
ChEMBL: CHEMBL45412
DrugBank: DB01935
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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