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BioLiP

PDB CCD ID: E0Y
Number of entries in BioLiP: 2
Chemical formula: C15 H27 N3 O4 S
InChI: InChI=1S/C15H27N3O4S/c1-8(20)11(7-19)12-5-13(14(17-12)15(21)22)23-10-3-4-18(6-10)9(2)16/h8,10-14,16-17,19-20H,3-7H2,1-2H3,(H,21,22)/b16-9+/t8-,10-,11-,12-,13+,14+/m1/s1
InChIKey: BSDSVSWWQWOWPI-SXFXLBHASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](O)[CH](CO)[CH]1C[CH](S[CH]2CCN(C2)C(C)=N)[CH](N1)C(O)=O
CACTVS 3.385C[C@@H](O)[C@@H](CO)[C@H]1C[C@H](S[C@@H]2CCN(C2)C(C)=N)[C@H](N1)C(O)=O
ACDLabs 12.01O=C(O)C1C(CC(N1)C(C(O)C)CO)SC2CN(CC2)/C(=N)C
OpenEye OEToolkits 2.0.6CC(C(CO)C1CC(C(N1)C(=O)O)SC2CCN(C2)C(=N)C)O
OpenEye OEToolkits 2.0.6[H]/N=C(\C)/N1CC[C@H](C1)SC2C[C@@H](NC2C(=O)O)[C@H](CO)[C@@H](C)O
Name:(3S,5R)-5-[(2R,3R)-1,3-dihydroxybutan-2-yl]-3-({(3R)-1-[(1E)-ethanimidoyl]pyrrolidin-3-yl}sulfanyl)-L-proline
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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