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BioLiP

PDB CCD ID: D61
Number of entries in BioLiP: 1
Chemical formula: C36 H41 N O7
InChI: InChI=1S/C36H41NO7/c38-32(39)25-44-34(36(41)42)33(43-22-10-2-4-12-27-18-20-29-14-6-8-16-31(29)24-27)35(40)37-21-9-1-3-11-26-17-19-28-13-5-7-15-30(28)23-26/h5-8,13-20,23-24,33-34H,1-4,9-12,21-22,25H2,(H,37,40)(H,38,39)(H,41,42)/t33-,34-/m1/s1
InChIKey: MMKNOJATXTZICP-KKLWWLSJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc2cc(ccc2c1)CCCCCNC(=O)[C@@H]([C@H](C(=O)O)OCC(=O)O)OCCCCCc3ccc4ccccc4c3
CACTVS 3.370OC(=O)CO[C@H]([C@@H](OCCCCCc1ccc2ccccc2c1)C(=O)NCCCCCc3ccc4ccccc4c3)C(O)=O
OpenEye OEToolkits 1.7.0c1ccc2cc(ccc2c1)CCCCCNC(=O)C(C(C(=O)O)OCC(=O)O)OCCCCCc3ccc4ccccc4c3
CACTVS 3.370OC(=O)CO[CH]([CH](OCCCCCc1ccc2ccccc2c1)C(=O)NCCCCCc3ccc4ccccc4c3)C(O)=O
ACDLabs 12.01O=C(O)C(OCC(=O)O)C(OCCCCCc2ccc1c(cccc1)c2)C(=O)NCCCCCc4cc3ccccc3cc4
Name:(2R,3R)-2-(carboxymethoxy)-4-{[5-(naphthalen-2-yl)pentyl]amino}-3-{[5-(naphthalen-2-yl)pentyl]oxy}-4-oxobutanoic acid
ZINC: ZINC000004393748
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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