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BioLiP

PDB CCD ID: TC4
Number of entries in BioLiP: 3
Chemical formula: C17 H35 N2 O6 P
InChI: InChI=1S/C17H35N2O6P/c1-4-7-10-18-16(20)23-13-15(14-24-26(22)12-9-6-3)25-17(21)19-11-8-5-2/h15,26H,4-14H2,1-3H3,(H,18,20)(H,19,21)/t15-/m1/s1
InChIKey: QWIXWBNJNKHHHW-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCCNC(=O)OC[CH](CO[PH](=O)CCCC)OC(=O)NCCCC
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CCCCNC(=O)OC[C@H](CO[P@H](=O)CCCC)OC(=O)NCCCC
ACDLabs 10.04O=P(OCC(OC(=O)NCCCC)COC(=O)NCCCC)CCCC
OpenEye OEToolkits 1.5.0CCCCNC(=O)OCC(COP(=O)CCCC)OC(=O)NCCCC
Name:BUTYL-PHOSPHINIC ACID 2,3-BIS-BUTYLCARBAMOYLOXY-PROPYL ESTER GROUP
ZINC: ZINC000003871812
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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