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BioLiP Library

PDB CCD ID: A7V
Number of entries in BioLiP: 3
Chemical formula: C25 H47 Cl N3 O8 P
InChI: InChI=1S/C25H47ClN3O8P/c1-4-5-6-7-8-9-10-11-12-13-20(26)18-22(31)28-17-16-27-21(30)14-15-29-24(33)23(32)25(2,3)19-37-38(34,35)36/h18,23,32H,4-17,19H2,1-3H3,(H,27,30)(H,28,31)(H,29,33)(H2,34,35,36)/b20-18-/t23-/m0/s1
InChIKey: AFBUYZJEABFPSA-LQAKIXKWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCCCCCC(=CC(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O)Cl
ACDLabs 12.01O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCNC(=O)/C=C(\Cl)CCCCCCCCCCC
CACTVS 3.385CCCCCCCCCCCC(Cl)=CC(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.7CCCCCCCCCCCC(=CC(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O)Cl
CACTVS 3.385CCCCCCCCCCC\C(Cl)=C\C(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
Name:N-{2-[(2Z)-3-chlorotetradec-2-enamido]ethyl}-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-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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