SEQ2FUN

BioLiP

PDB CCD ID: NI6
Number of entries in BioLiP: 1
Chemical formula: C31 H39 N3 O3 S
InChI: InChI=1S/C31H39N3O3S/c1-31(2,3)37-30(36)34-27(21-25-11-6-4-7-12-25)23-38-28(22-26-13-8-5-9-14-26)29(35)33-18-10-15-24-16-19-32-20-17-24/h4-9,11-14,16-17,19-20,27-28H,10,15,18,21-23H2,1-3H3,(H,33,35)(H,34,36)/t27-,28+/m0/s1
InChIKey: HIUHMRVLQNHDQV-WUFINQPMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C)OC(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCCc2ccncc2)Cc3ccccc3
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)CS[C@H](Cc2ccccc2)C(=O)NCCCc3ccncc3
ACDLabs 12.01CC(C)(C)OC(=O)NC(Cc1ccccc1)CSC(Cc1ccccc1)C(=O)NCCCc1ccncc1
CACTVS 3.385CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCCCc2ccncc2)Cc3ccccc3
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)NC(Cc1ccccc1)CSC(Cc2ccccc2)C(=O)NCCCc3ccncc3
Name:tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-4-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-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).