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BioLiP

PDB CCD ID: 86F
Number of entries in BioLiP: 1
Chemical formula: C12 H19 N3 O S
InChI: InChI=1S/C12H19N3OS/c1-3-4-5-7-14-11(16)10-6-8-15(9-10)12(13)17-2/h1,10,13H,4-9H2,2H3,(H,14,16)/b13-12-/t10-/m0/s1
InChIKey: WCNBRLZMISSXRP-AGKQBQDBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C(/N1CC[C@@H](C1)C(=O)NCCCC#C)\SC
CACTVS 3.385CSC(=N)N1CC[CH](C1)C(=O)NCCCC#C
OpenEye OEToolkits 2.0.7CSC(=N)N1CCC(C1)C(=O)NCCCC#C
CACTVS 3.385CSC(=N)N1CC[C@@H](C1)C(=O)NCCCC#C
Name:(3~{S})-1-(iminomethyl)-~{N}-pent-4-ynyl-pyrrolidine-3-carboxamide
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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