SEQ2FUN

BioLiP

PDB CCD ID: QDP
Number of entries in BioLiP: 1
Chemical formula: C38 H39 N3 O3 S
InChI: InChI=1S/C38H39N3O3S/c1-38(2,3)44-37(43)41-32(23-30-16-8-14-28-12-4-6-18-33(28)30)26-45-35(36(42)40-22-20-27-11-10-21-39-25-27)24-31-17-9-15-29-13-5-7-19-34(29)31/h4-19,21-22,25,32,35H,20,23-24,26H2,1-3H3,(H,41,43)/b40-22+/t32-,35-/m0/s1
InChIKey: WPQAJKXCNNRUNA-QBJSWQKPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C)OC(=O)N[CH](CS[CH](Cc1cccc2ccccc12)C(=O)N=CCc3cccnc3)Cc4cccc5ccccc45
CACTVS 3.385CC(C)(C)OC(=O)N[C@H](CS[C@@H](Cc1cccc2ccccc12)C(=O)N=CCc3cccnc3)Cc4cccc5ccccc45
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)NC(Cc1cccc2c1cccc2)CSC(Cc3cccc4c3cccc4)C(=O)N=CCc5cccnc5
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)N[C@@H](Cc1cccc2c1cccc2)CS[C@@H](Cc3cccc4c3cccc4)C(=O)/N=C/Cc5cccnc5
ACDLabs 12.01C(SCC(NC(=O)OC(C)(C)C)Cc2c1ccccc1ccc2)(C(=O)\N=C\Cc3cnccc3)Cc4cccc5c4cccc5
Name:tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2S)-3-(naphthalen-1-yl)-1-oxo-1-{(E)-[2-(pyridin-3-yl)ethylidene]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).