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BioLiP

PDB CCD ID: QEP
Number of entries in BioLiP: 1
Chemical formula: C33 H38 N4 O3 S
InChI: InChI=1S/C33H38N4O3S/c1-33(2,3)40-32(39)37-28(19-26-14-9-13-25-12-7-8-17-29(25)26)22-41-23-30(36-27-15-5-4-6-16-27)31(38)35-21-24-11-10-18-34-20-24/h4-18,20,28,30,36H,19,21-23H2,1-3H3,(H,35,38)(H,37,39)/t28-,30-/m0/s1
InChIKey: HETXCPWULXTMSC-JDXGNMNLSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CC(OC(=O)NC(CSCC(Nc1ccccc1)C(=O)NCc2cnccc2)Cc3cccc4c3cccc4)(C)C
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)NC(Cc1cccc2c1cccc2)CSCC(C(=O)NCc3cccnc3)Nc4ccccc4
CACTVS 3.385CC(C)(C)OC(=O)N[C@H](CSC[C@H](Nc1ccccc1)C(=O)NCc2cccnc2)Cc3cccc4ccccc34
CACTVS 3.385CC(C)(C)OC(=O)N[CH](CSC[CH](Nc1ccccc1)C(=O)NCc2cccnc2)Cc3cccc4ccccc34
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)N[C@@H](Cc1cccc2c1cccc2)CSC[C@@H](C(=O)NCc3cccnc3)Nc4ccccc4
Name:tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2R)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate
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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