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BioLiP

PDB CCD ID: QDJ
Number of entries in BioLiP: 1
Chemical formula: C37 H39 N3 O3 S
InChI: InChI=1S/C37H39N3O3S/c1-37(2,3)43-36(42)40-31(21-29-16-8-14-27-12-4-6-18-32(27)29)25-44-34(35(41)39-24-26-11-10-20-38-23-26)22-30-17-9-15-28-13-5-7-19-33(28)30/h4-20,23,31,34H,21-22,24-25H2,1-3H3,(H,39,41)(H,40,42)/t31-,34+/m1/s1
InChIKey: QMZMGTUKKSNABX-FJQKOURKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)NC(Cc1cccc2c1cccc2)CSC(Cc3cccc4c3cccc4)C(=O)NCc5cccnc5
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)N[C@H](Cc1cccc2c1cccc2)CS[C@@H](Cc3cccc4c3cccc4)C(=O)NCc5cccnc5
ACDLabs 12.01CC(C)(OC(=O)NC(CSC(Cc2c1c(cccc1)ccc2)C(NCc3cnccc3)=O)Cc5c4ccccc4ccc5)C
CACTVS 3.385CC(C)(C)OC(=O)N[C@@H](CS[C@@H](Cc1cccc2ccccc12)C(=O)NCc3cccnc3)Cc4cccc5ccccc45
CACTVS 3.385CC(C)(C)OC(=O)N[CH](CS[CH](Cc1cccc2ccccc12)C(=O)NCc3cccnc3)Cc4cccc5ccccc45
Name:tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2S)-3-(naphthalen-1-yl)-1-oxo-1-{[(pyridin-3-yl)methyl]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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