SEQ2FUN

BioLiP

PDB CCD ID: 9Z6
Number of entries in BioLiP: 2
Chemical formula: C15 H28 N3 O11 P S2
InChI: InChI=1S/C15H28N3O11PS2/c1-15(2,7-29-30(26,27)28)11(20)12(21)17-4-3-10(19)18-9(14(24)25)6-32-31-5-8(16)13(22)23/h8-9,11,20H,3-7,16H2,1-2H3,(H,17,21)(H,18,19)(H,22,23)(H,24,25)(H2,26,27,28)/t8-,9-,11-/m0/s1
InChIKey: CPEJIRBCDSQQLS-QXEWZRGKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)N[C@@H](CSSC[C@@H](C(=O)O)N)C(=O)O)O
OpenEye OEToolkits 2.0.6CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NC(CSSCC(C(=O)O)N)C(=O)O)O
CACTVS 3.385CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)N[CH](CSSC[CH](N)C(O)=O)C(O)=O
ACDLabs 12.01C(=O)(C(O)C(C)(COP(O)(=O)O)C)NCCC(NC(C(=O)O)CSSCC(N)C(O)=O)=O
Name:(5R,12R,17R)-17-amino-12-carboxy-1,1,5-trihydroxy-4,4-dimethyl-6,10-dioxo-2-oxa-14,15-dithia-7,11-diaza-1-phosphaoctadecan-18-oic acid 1-oxide (non-preferred name)
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).