SEQ2FUN

BioLiP

PDB CCD ID: A1CJI
Number of entries in BioLiP: 0
Chemical formula: C32 H60 N3 O11 P S
InChI: InChI=1S/C32H60N3O11PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(37)48-23-22-34-25(36)20-21-35-29(39)28(38)32(2,3)24-45-47(43,44)46-31(42)27(33)30(40)41/h27-28,38H,4-24,33H2,1-3H3,(H,34,36)(H,35,39)(H,40,41)(H,43,44)/t27-,28+/m1/s1
InChIKey: AANFNLMGYGZULA-IZLXSDGUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)OC(=O)[CH](N)C(O)=O
OpenEye OEToolkits 3.1.0.0CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OC(=O)C(C(=O)O)N)O
OpenEye OEToolkits 3.1.0.0CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OC(=O)[C@@H](C(=O)O)N)O
CACTVS 3.385CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)OC(=O)[C@H](N)C(O)=O
ACDLabs 14.52O=C(CCCCCCCCCCCCCCCCC)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OC(=O)C(N)C(=O)O
Name:O-[(R)-hydroxy{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(octadecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutoxy}phosphoryl]-3-oxo-L-serine
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).