SEQ2FUN

BioLiP

PDB CCD ID: A1IRW
Number of entries in BioLiP: 2
Chemical formula: C21 H35 N5 O5 Si
InChI: InChI=1S/C21H35N5O5Si/c1-21(2,3)16(25-20(30)31-4)19(29)26-12-32(5,6)11-15(26)18(28)24-14(10-22)9-13-7-8-23-17(13)27/h13-16H,7-9,11-12H2,1-6H3,(H,23,27)(H,24,28)(H,25,30)/t13-,14-,15-,16+/m0/s1
InChIKey: VCDXKKVSQDWFRZ-YHUYYLMFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)N[CH](C(=O)N1C[Si](C)(C)C[CH]1C(=O)N[CH](C[CH]2CCNC2=O)C#N)C(C)(C)C
CACTVS 3.385COC(=O)N[C@H](C(=O)N1C[Si](C)(C)C[C@H]1C(=O)N[C@@H](C[C@@H]2CCNC2=O)C#N)C(C)(C)C
OpenEye OEToolkits 2.0.7CC(C)(C)C(C(=O)N1C[Si](CC1C(=O)NC(CC2CCNC2=O)C#N)(C)C)NC(=O)OC
OpenEye OEToolkits 2.0.7CC(C)(C)[C@@H](C(=O)N1C[Si](C[C@H]1C(=O)N[C@@H](C[C@@H]2CCNC2=O)C#N)(C)C)NC(=O)OC
Name:methyl-N-[(2S)-1-[(5R)-5-[[(2S)-1-azanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3,3-dimethyl-1-oxidanylidene-butan-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).