SEQ2FUN

BioLiP

PDB CCD ID: OCP
Number of entries in BioLiP: 2
Chemical formula: C29 H59 N2 O7 P
InChI: InChI=1S/C29H59N2O7P/c1-4-7-10-13-16-19-22-30-28(32)36-25-27(38-29(33)31-23-20-17-14-11-8-5-2)26-37-39(34,35)24-21-18-15-12-9-6-3/h27H,4-26H2,1-3H3,(H,30,32)(H,31,33)(H,34,35)/t27-/m1/s1
InChIKey: QRWKUAOYWKHOGP-HHHXNRCGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCCCCCCNC(=O)OC[C@H](CO[P@](O)(=O)CCCCCCCC)OC(=O)NCCCCCCCC
ACDLabs 10.04O=P(O)(OCC(OC(=O)NCCCCCCCC)COC(=O)NCCCCCCCC)CCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCNC(=O)OC[C@H](CO[P@](=O)(CCCCCCCC)O)OC(=O)NCCCCCCCC
CACTVS 3.341CCCCCCCCNC(=O)OC[CH](CO[P](O)(=O)CCCCCCCC)OC(=O)NCCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCNC(=O)OCC(COP(=O)(CCCCCCCC)O)OC(=O)NCCCCCCCC
Name:OCTYL-PHOSPHINIC ACID 1,2-BIS-OCTYLCARBAMOYLOXY-ETHYL ESTER
ZINC: ZINC000058632555
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).