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BioLiP

PDB CCD ID: PM5
Number of entries in BioLiP: 2
Chemical formula: C18 H35 N2 O7 P S
InChI: InChI=1S/C18H35N2O7PS/c1-4-5-6-7-8-15(22)29-12-11-19-14(21)9-10-20-17(24)16(23)18(2,3)13-27-28(25)26/h16,23,28H,4-13H2,1-3H3,(H,19,21)(H,20,24)(H,25,26)/t16-/m0/s1
InChIKey: IPSBILXXAVXCDA-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.5CCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)O)O
OpenEye OEToolkits 1.7.5CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@H](=O)O)O
ACDLabs 10.04O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)O)CCCCCC
CACTVS 3.385CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[PH](O)=O
CACTVS 3.385CCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[PH](O)=O
Name:S-(2-{[N-(2-HYDROXY-4-{[HYDROXY(OXIDO)PHOSPHINO]OXY}-3,3-DIMETHYLBUTANOYL)-BETA-ALANYL]AMINO}ETHYL) HEPTANETHIOATE
DrugBank: DB08405
ZINC: ZINC000053683133
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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