SEQ2FUN

BioLiP

PDB CCD ID: DEV
Number of entries in BioLiP: 1
Chemical formula: C29 H36 N4 O3 S
InChI: InChI=1S/C29H36N4O3S/c1-29(2,3)36-28(35)33-25(17-22-11-6-4-7-12-22)20-37-21-26(32-24-14-8-5-9-15-24)27(34)31-19-23-13-10-16-30-18-23/h4-16,18,25-26,32H,17,19-21H2,1-3H3,(H,31,34)(H,33,35)/t25-,26+/m0/s1
InChIKey: CVZKJZYGCLDJTJ-IZZNHLLZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C)OC(=O)N[CH](CSC[CH](Nc1ccccc1)C(=O)NCc2cccnc2)Cc3ccccc3
CACTVS 3.385CC(C)(C)OC(=O)N[C@H](CSC[C@@H](Nc1ccccc1)C(=O)NCc2cccnc2)Cc3ccccc3
OpenEye OEToolkits 2.0.6CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)CSC[C@H](C(=O)NCc2cccnc2)Nc3ccccc3
ACDLabs 12.01c1c(cccc1)NC(C(NCc2cnccc2)=O)CSCC(Cc3ccccc3)NC(OC(C)(C)C)=O
OpenEye OEToolkits 2.0.6CC(C)(C)OC(=O)NC(Cc1ccccc1)CSCC(C(=O)NCc2cccnc2)Nc3ccccc3
Name:tert-butyl [(2S)-1-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]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).