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BioLiP

PDB CCD ID: X6J
Number of entries in BioLiP: 1
Chemical formula: C35 H41 N3 O3 S
InChI: InChI=1S/C35H41N3O3S/c1-35(2,3)41-34(40)38-30(23-29-18-9-17-28-16-7-8-19-31(28)29)25-42-32(22-26-12-5-4-6-13-26)33(39)37-21-11-15-27-14-10-20-36-24-27/h4-10,12-14,16-20,24,30,32H,11,15,21-23,25H2,1-3H3,(H,37,39)(H,38,40)/t30-,32+/m1/s1
InChIKey: XDOKSTKEPWQDPB-BHYZAODMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)NC(Cc1cccc2c1cccc2)CSC(Cc3ccccc3)C(=O)NCCCc4cccnc4
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)N[C@H](Cc1cccc2c1cccc2)CS[C@@H](Cc3ccccc3)C(=O)NCCCc4cccnc4
CACTVS 3.385CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3cccc4ccccc34
CACTVS 3.385CC(C)(C)OC(=O)N[C@@H](CS[C@@H](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3cccc4ccccc34
ACDLabs 12.01C(C(Cc1cccc2ccccc12)NC(OC(C)(C)C)=O)SC(C(=O)NCCCc3cccnc3)Cc4ccccc4
Name:tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]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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