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BioLiP

PDB CCD ID: W9W
Number of entries in BioLiP: 1
Chemical formula: C17 H19 N O3 S
InChI: InChI=1S/C17H19NO3S/c19-15(13-7-4-8-14(13)17(20)21)18-16-12(9-10-22-16)11-5-2-1-3-6-11/h1-3,5-6,12,22H,4,7-10H2,(H,18,19)(H,20,21)/t12-/m1/s1
InChIKey: XDQKNESBEHMSDU-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2CCS=C2NC(=O)C3=C(CCC3)C(=O)O
CACTVS 3.385OC(=O)C1=C(CCC1)C(=O)NC2=[SH]CC[CH]2c3ccccc3
ACDLabs 12.01O=C(O)C=1CCCC=1C(=O)NC1=SCCC1c1ccccc1
CACTVS 3.385OC(=O)C1=C(CCC1)C(=O)NC2=[SH]CC[C@@H]2c3ccccc3
Name:2-{[(4R)-4-phenyl-3,4-dihydro-2H-1lambda~4~-thiophen-5-yl]carbamoyl}cyclopent-1-ene-1-carboxylic 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)(download the PDF file).
  • 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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