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BioLiP

PDB CCD ID: 95I
Number of entries in BioLiP: 2
Chemical formula: C14 H16 N4 O2 S
InChI: InChI=1S/C14H16N4O2S/c19-13(20)12(6-11-8-15-9-17-11)18-14(21)16-7-10-4-2-1-3-5-10/h1-5,8-9,12H,6-7H2,(H,15,17)(H,19,20)(H2,16,18,21)/t12-/m0/s1
InChIKey: VVJPSFQYFNALGR-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNC(=S)NC(Cc2c[nH]cn2)C(=O)O
CACTVS 3.385OC(=O)[C@H](Cc1c[nH]cn1)NC(=S)NCc2ccccc2
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNC(=S)N[C@@H](Cc2c[nH]cn2)C(=O)O
ACDLabs 12.01O=C(O)C(NC(=S)NCc1ccccc1)Cc1c[NH]cn1
CACTVS 3.385OC(=O)[CH](Cc1c[nH]cn1)NC(=S)NCc2ccccc2
Name:N-(benzylcarbamothioyl)-L-histidine
ZINC: ZINC000000504179
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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