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BioLiP Library

PDB CCD ID: 6N3
Number of entries in BioLiP: 1
Chemical formula: C27 H37 N3 O5
InChI: InChI=1S/C27H37N3O5/c1-14(2)5-6-35-25-18(3-4-21(28-25)30-12-19-20(13-30)22(19)26(32)33)24(31)29-23-16-7-15-8-17(23)11-27(34,9-15)10-16/h3-4,14-17,19-20,22-23,34H,5-13H2,1-2H3,(H,29,31)(H,32,33)/t15-,16-,17+,19-,20+,22+,23-,27-
InChIKey: IXFGEDLOELTAGL-XVRJTNSXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5CC(C)CCOc1c(ccc(n1)N2CC3C(C2)C3C(=O)O)C(=O)NC4C5CC6CC4CC(C6)(C5)O
CACTVS 3.385CC(C)CCOc1nc(ccc1C(=O)N[CH]2[CH]3CC4C[CH]2CC(O)(C4)C3)N5C[CH]6[CH](C5)[CH]6C(O)=O
CACTVS 3.385CC(C)CCOc1nc(ccc1C(=O)N[C@H]2[C@H]3CC4C[C@@H]2CC(O)(C4)C3)N5C[C@@H]6[C@H](C5)[C@H]6C(O)=O
OpenEye OEToolkits 2.0.5CC(C)CCOc1c(ccc(n1)N2C[C@@H]3[C@H](C2)C3C(=O)O)C(=O)NC4[C@@H]5CC6C[C@H]4CC(C5)(C6)O
Name:(1~{R},5~{S})-3-[6-(3-methylbutoxy)-5-[[(1~{R},3~{S})-5-oxidanyl-2-adamantyl]carbamoyl]pyridin-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
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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