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BioLiP Library

PDB CCD ID: 8BB
Number of entries in BioLiP: 0
Chemical formula: C10 H16 N2 O3 S
InChI: InChI=1S/C10H16N2O3S/c11-8(5-16)12-9(13)6-1-3-7(4-2-6)10(14)15/h5-7,16H,1-4,11H2,(H,12,13)(H,14,15)/b8-5+/t6-,7-
InChIKey: CDTJVPQETGXMJI-YMPIFHGYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C1CC(CCC1C(=O)N/C(=C/S)/N)C(=O)O
OpenEye OEToolkits 1.7.6C1CC(CCC1C(=O)NC(=CS)N)C(=O)O
CACTVS 3.370NC(NC(=O)[CH]1CC[CH](CC1)C(O)=O)=CS
ACDLabs 12.01O=C(O)C1CCC(C(=O)NC(=C\S)\N)CC1
CACTVS 3.370N\C(NC(=O)[C@H]1CC[C@@H](CC1)C(O)=O)=C/S
Name:trans-4-{[(E)-1-amino-2-sulfanylethenyl]carbamoyl}cyclohexanecarboxylic 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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