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BioLiP

PDB CCD ID: HQ7
Number of entries in BioLiP: 2
Chemical formula: C26 H30 F N3 O5
InChI: InChI=1S/C26H30FN3O5/c1-26(2)11-9-15-13-16(14-18(27)23(15)26)28-25(34)24-17-7-8-20(35-3)29-19(17)10-12-30(24)21(31)5-4-6-22(32)33/h7-8,13-14,24H,4-6,9-12H2,1-3H3,(H,28,34)(H,32,33)/t24-/m1/s1
InChIKey: BENOEPUDOPGLCP-XMMPIXPASA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1c(OC)nc4c(c1)C(C(=O)Nc3cc2CCC(c2c(c3)F)(C)C)N(CC4)C(CCCC(O)=O)=O
CACTVS 3.385COc1ccc2[C@@H](N(CCc2n1)C(=O)CCCC(O)=O)C(=O)Nc3cc(F)c4c(CCC4(C)C)c3
OpenEye OEToolkits 2.0.6CC1(CCc2c1c(cc(c2)NC(=O)C3c4ccc(nc4CCN3C(=O)CCCC(=O)O)OC)F)C
OpenEye OEToolkits 2.0.6CC1(CCc2c1c(cc(c2)NC(=O)[C@H]3c4ccc(nc4CCN3C(=O)CCCC(=O)O)OC)F)C
CACTVS 3.385COc1ccc2[CH](N(CCc2n1)C(=O)CCCC(O)=O)C(=O)Nc3cc(F)c4c(CCC4(C)C)c3
Name:5-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5H)-yl]-5-oxopentanoic acid
ChEMBL: CHEMBL4100286
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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