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BioLiP

PDB CCD ID: A1A4U
Number of entries in BioLiP: 1
Chemical formula: C32 H35 N3 O3 S2
InChI: InChI=1S/C32H35N3O3S2/c36-32(34-21-11-17-28-16-10-20-33-24-28)31(23-27-14-6-2-7-15-27)39-25-29(22-26-12-4-1-5-13-26)35-40(37,38)30-18-8-3-9-19-30/h1-10,12-16,18-20,24,29,31,35H,11,17,21-23,25H2,(H,34,36)/t29-,31+/m0/s1
InChIKey: UXSLXEDSCLNEKL-IGYGKHONSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(NCCCc1cccnc1)[C@@H](Cc2ccccc2)SC[C@H](Cc3ccccc3)N[S](=O)(=O)c4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(CSC(Cc2ccccc2)C(=O)NCCCc3cccnc3)NS(=O)(=O)c4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[C@@H](CS[C@H](Cc2ccccc2)C(=O)NCCCc3cccnc3)NS(=O)(=O)c4ccccc4
ACDLabs 14.52O=S(=O)(NC(Cc1ccccc1)CSC(Cc1ccccc1)C(=O)NCCCc1cccnc1)c1ccccc1
CACTVS 3.385O=C(NCCCc1cccnc1)[CH](Cc2ccccc2)SC[CH](Cc3ccccc3)N[S](=O)(=O)c4ccccc4
Name:(2R)-2-{[(2S)-2-(benzenesulfonamido)-3-phenylpropyl]sulfanyl}-3-phenyl-N-[3-(pyridin-3-yl)propyl]propanamide
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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