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BioLiP

PDB CCD ID: A1A4K
Number of entries in BioLiP: 1
Chemical formula: C36 H36 N4 O2 S
InChI: InChI=1S/C36H36N4O2S/c41-35(31-17-9-20-38-25-31)40-32(23-30-16-6-15-29-14-4-5-18-33(29)30)26-43-34(22-27-10-2-1-3-11-27)36(42)39-21-8-13-28-12-7-19-37-24-28/h1-7,9-12,14-20,24-25,32,34H,8,13,21-23,26H2,(H,39,42)(H,40,41)/t32-,34-/m0/s1
InChIKey: WKMPCQFZMNPMMH-TWJUONSBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(NCCCc1cccnc1)[C@H](Cc2ccccc2)SC[C@H](Cc3cccc4ccccc34)NC(=O)c5cccnc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[C@@H](C(=O)NCCCc2cccnc2)SC[C@H](Cc3cccc4c3cccc4)NC(=O)c5cccnc5
CACTVS 3.385O=C(NCCCc1cccnc1)[CH](Cc2ccccc2)SC[CH](Cc3cccc4ccccc34)NC(=O)c5cccnc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(C(=O)NCCCc2cccnc2)SCC(Cc3cccc4c3cccc4)NC(=O)c5cccnc5
ACDLabs 14.52O=C(NC(Cc1cccc2ccccc21)CSC(Cc1ccccc1)C(=O)NCCCc1cccnc1)c1cccnc1
Name:N-[(2S)-1-(naphthalen-1-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]pyridine-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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