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BioLiP

PDB CCD ID: V91
Number of entries in BioLiP: 4
Chemical formula: C16 H18 N4 O2 S2
InChI: InChI=1S/C16H18N4O2S2/c21-14(11-2-1-5-17-11)19-13-4-3-12(24-13)16(22)20-8-10(9-20)15-18-6-7-23-15/h3-4,6-7,10-11,17H,1-2,5,8-9H2,(H,19,21)/t11-/m0/s1
InChIKey: XXEFZFWFYAPRID-NSHDSACASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(Nc1sc(cc1)C(=O)N2CC(C2)c3sccn3)[CH]4CCCN4
CACTVS 3.385O=C(Nc1sc(cc1)C(=O)N2CC(C2)c3sccn3)[C@@H]4CCCN4
OpenEye OEToolkits 2.0.7c1cc(sc1C(=O)N2CC(C2)c3nccs3)NC(=O)[C@@H]4CCCN4
OpenEye OEToolkits 2.0.7c1cc(sc1C(=O)N2CC(C2)c3nccs3)NC(=O)C4CCCN4
ACDLabs 12.01C(C1CCCN1)(Nc4ccc(C(N2CC(C2)c3nccs3)=O)s4)=O
Name:N-(5-{3-[(2S)-1,3-thiazolidin-2-yl]azetidine-1-carbonyl}thiophen-2-yl)-L-prolinamide
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)(download the PDF file).
  • 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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