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BioLiP Library

PDB CCD ID: DJ5
Number of entries in BioLiP: 4
Chemical formula: C27 H52 N3 O8 P
InChI: InChI=1S/C27H52N3O8P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(31)28-20-21-29-24(32)18-19-30-26(34)25(33)27(2,3)22-38-39(35,36)37/h9-10,25,33H,4-8,11-22H2,1-3H3,(H,28,31)(H,29,32)(H,30,34)(H2,35,36,37)/b10-9-/t25-/m0/s1
InChIKey: GXMQTIIOLQTNTK-JRUKXMRZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCC/C=C\CCCCCCCC(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O
CACTVS 3.385CCCCCC\C=C/CCCCCCCC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
CACTVS 3.385CCCCCCC=CCCCCCCCC(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
ACDLabs 12.01O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCNC(=O)CCCCCCC/C=C\CCCCCC
OpenEye OEToolkits 2.0.7CCCCCCC=CCCCCCCCC(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O
Name:N~3~-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-(2-{[(9Z)-hexadec-9-enoyl]amino}ethyl)-beta-alaninamide
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)(download the PDF file).
  • 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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