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BioLiP

PDB CCD ID: 8RX
Number of entries in BioLiP: 1
Chemical formula: C11 H17 N3 O S
InChI: InChI=1S/C11H17N3OS/c1-2-3-4-6-13-10(15)9-5-7-14(8-9)11(12)16/h1,9H,3-8H2,(H2,12,16)(H,13,15)/t9-/m1/s1
InChIKey: FDJJUFUKBXRHKT-SECBINFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C#CCCCNC(=O)C1CCN(C1)C(=N)S
CACTVS 3.385SC(=N)N1CC[C@H](C1)C(=O)NCCCC#C
CACTVS 3.385SC(=N)N1CC[CH](C1)C(=O)NCCCC#C
OpenEye OEToolkits 2.0.7[H]/N=C(/N1CC[C@H](C1)C(=O)NCCCC#C)\S
Name:(3~{R})-3-(pent-4-ynylcarbamoyl)pyrrolidine-1-carboximidothioic 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).
  • 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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