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BioLiP

PDB CCD ID: NYF
Number of entries in BioLiP: 2
Chemical formula: C34 H37 N5 O3 S
InChI: InChI=1S/C34H37N5O3S/c40-32(24-38-33(41)29-16-9-18-36-23-29)39-30(20-26-10-3-1-4-11-26)25-43-31(21-27-12-5-2-6-13-27)34(42)37-19-8-15-28-14-7-17-35-22-28/h1-7,9-14,16-18,22-23,30-31H,8,15,19-21,24-25H2,(H,37,42)(H,38,41)(H,39,40)/t30-,31+/m0/s1
InChIKey: LKJAHHMUSXXSAP-IOWSJCHKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(CSC(Cc2ccccc2)C(=O)NCCCc3cccnc3)NC(=O)CNC(=O)c4cccnc4
ACDLabs 12.01O=C(NCC(=O)NC(Cc1ccccc1)CSC(Cc1ccccc1)C(=O)NCCCc1cccnc1)c1cccnc1
CACTVS 3.385O=C(CNC(=O)c1cccnc1)N[CH](CS[CH](Cc2ccccc2)C(=O)NCCCc3cccnc3)Cc4ccccc4
CACTVS 3.385O=C(CNC(=O)c1cccnc1)N[C@H](CS[C@H](Cc2ccccc2)C(=O)NCCCc3cccnc3)Cc4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[C@@H](CS[C@H](Cc2ccccc2)C(=O)NCCCc3cccnc3)NC(=O)CNC(=O)c4cccnc4
Name:N-(2-oxo-2-{[(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]amino}ethyl)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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