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BioLiP

PDB CCD ID: D7J
Number of entries in BioLiP: 1
Chemical formula: C26 H38 N4 O3 S
InChI: InChI=1S/C26H38N4O3S/c1-19(2)29-23(24(31)28-16-21-12-9-13-27-15-21)18-34-17-22(14-20-10-7-6-8-11-20)30-25(32)33-26(3,4)5/h6-13,15,19,22-23,29H,14,16-18H2,1-5H3,(H,28,31)(H,30,32)/t22-,23-/m0/s1
InChIKey: YPADWMLSYMTMAN-GOTSBHOMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)NC(CSCC(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc2cccnc2
CACTVS 3.385CC(C)N[CH](CSC[CH](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc2cccnc2
ACDLabs 12.01CC(C)NC(CSCC(Cc1ccccc1)NC(OC(C)(C)C)=O)C(=O)NCc2cccnc2
CACTVS 3.385
OpenEye OEToolkits 2.0.6		CC(C)N[C@@H](CSC[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc2cccnc2
Name:tert-butyl [(2S)-1-{[(2R)-3-oxo-2-[(propan-2-yl)amino]-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}-3-phenylpropan-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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