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BioLiP

PDB CCD ID: NXR
Number of entries in BioLiP: 2
Chemical formula: C32 H34 N4 O2 S
InChI: InChI=1S/C32H34N4O2S/c37-31(28-16-9-18-34-23-28)36-29(20-25-10-3-1-4-11-25)24-39-30(21-26-12-5-2-6-13-26)32(38)35-19-8-15-27-14-7-17-33-22-27/h1-7,9-14,16-18,22-23,29-30H,8,15,19-21,24H2,(H,35,38)(H,36,37)/t29-,30+/m0/s1
InChIKey: CGXUDBVKADUBKA-XZWHSSHBSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(NC(Cc1ccccc1)CSC(Cc1ccccc1)C(=O)NCCCc1cccnc1)c1cccnc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(CSC(Cc2ccccc2)C(=O)NCCCc3cccnc3)NC(=O)c4cccnc4
CACTVS 3.385O=C(NCCCc1cccnc1)[CH](Cc2ccccc2)SC[CH](Cc3ccccc3)NC(=O)c4cccnc4
CACTVS 3.385O=C(NCCCc1cccnc1)[C@@H](Cc2ccccc2)SC[C@H](Cc3ccccc3)NC(=O)c4cccnc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[C@@H](CS[C@H](Cc2ccccc2)C(=O)NCCCc3cccnc3)NC(=O)c4cccnc4
Name:N-[(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-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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