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BioLiP

PDB CCD ID: 4N9
Number of entries in BioLiP: 0
Chemical formula: C14 H15 N3 O2 S
InChI: InChI=1S/C14H15N3O2S/c15-8-10-3-5-11(6-4-10)9-16-14(20)17-7-1-2-12(17)13(18)19/h3-6,12H,1-2,7,9H2,(H,16,20)(H,18,19)/t12-/m0/s1
InChIKey: JNEKVVJVCJLOEF-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(ccc1CNC(=S)N2CCC[C@H]2C(=O)O)C#N
CACTVS 3.385OC(=O)[CH]1CCCN1C(=S)NCc2ccc(cc2)C#N
OpenEye OEToolkits 1.9.2c1cc(ccc1CNC(=S)N2CCCC2C(=O)O)C#N
CACTVS 3.385OC(=O)[C@@H]1CCCN1C(=S)NCc2ccc(cc2)C#N
ACDLabs 12.01C(=O)(O)C2N(C(NCc1ccc(cc1)C#N)=S)CCC2
Name:1-[(4-cyanobenzyl)carbamothioyl]-L-proline
ZINC: ZINC000584904921
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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