SEQ2FUN

BioLiP

PDB CCD ID: SH1
Number of entries in BioLiP: 1
Chemical formula: C20 H34 N6 O6 S
InChI: InChI=1S/C20H34N6O6S/c1-14(18(29)25-16(12-27)8-5-10-23-20(21)22)24-19(30)17(13-28)26-33(31,32)11-9-15-6-3-2-4-7-15/h2-4,6-7,14,16-17,26-28H,5,8-13H2,1H3,(H,24,30)(H,25,29)(H4,21,22,23)/t14-,16-,17+/m0/s1
InChIKey: RWZMJXITHWDHNE-BHYGNILZSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(NC(CCC/N=C(\N)N)CO)C(NC(=O)C(NS(=O)(=O)CCc1ccccc1)CO)C
OpenEye OEToolkits 1.5.0CC(C(=O)NC(CCCN=C(N)N)CO)NC(=O)C(CO)NS(=O)(=O)CCc1ccccc1
CACTVS 3.341C[C@H](NC(=O)[C@@H](CO)N[S](=O)(=O)CCc1ccccc1)C(=O)N[C@H](CO)CCCN=C(N)N
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)CO)NC(=O)[C@@H](CO)NS(=O)(=O)CCc1ccccc1
CACTVS 3.341C[CH](NC(=O)[CH](CO)N[S](=O)(=O)CCc1ccccc1)C(=O)N[CH](CO)CCCN=C(N)N
Name:N-[(2-PHENYLETHYL)SULFONYL]-D-SERYL-N-[(1S)-4-[(DIAMINOMETHYLENE)AMINO]-1-(HYDROXYMETHYL)BUTYL]-L-ALANINAMIDE
ZINC: ZINC000016051599
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).