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BioLiP

PDB CCD ID: 2GH
Number of entries in BioLiP: 4
Chemical formula: C14 H29 N2 O7 P
InChI: InChI=1S/C14H29N2O7P/c1-4-5-6-8-15-11(17)7-9-16-13(19)12(18)14(2,3)10-23-24(20,21)22/h12,18H,4-10H2,1-3H3,(H,15,17)(H,16,19)(H2,20,21,22)/t12-/m0/s1
InChIKey: YNPRWOBMMGRKHD-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
ACDLabs 12.01O=P(OCC(C(O)C(=O)NCCC(=O)NCCCCC)(C)C)(O)O
CACTVS 3.385CCCCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 1.7.6CCCCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O
OpenEye OEToolkits 1.7.6CCCCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O
Name:N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-pentyl-beta-alaninamide
ZINC: ZINC000098208170
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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