SEQ2FUN

BioLiP

PDB CCD ID: WP9
Number of entries in BioLiP: 0
Chemical formula: C21 H33 N4 O9 P S
InChI: InChI=1S/C21H33N4O9PS/c1-21(2,13-34-35(31,32)33-12-14(22)11-26)18(28)19(29)25-8-7-17(27)24-9-10-36-20(30)15-5-3-4-6-16(15)23/h3-6,11,14,18,28H,7-10,12-13,22-23H2,1-2H3,(H,24,27)(H,25,29)(H,31,32)/t14-,18+/m1/s1
InChIKey: CMCFYAYZTKTCDB-KDOFPFPSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(COP(=O)(O)OCC(C=O)N)C(C(=O)NCCC(=O)NCCSC(=O)c1ccccc1N)O
CACTVS 3.385CC(C)(CO[P](O)(=O)OC[C@H](N)C=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1N
CACTVS 3.385CC(C)(CO[P](O)(=O)OC[CH](N)C=O)[CH](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1N
OpenEye OEToolkits 2.0.7CC(C)(COP(=O)(O)OC[C@@H](C=O)N)[C@H](C(=O)NCCC(=O)NCCSC(=O)c1ccccc1N)O
Name:~{S}-[2-[3-[[(2~{R})-4-[[(2~{S})-2-azanyl-3-oxidanylidene-propoxy]-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 2-azanylbenzenecarbothioate
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).