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BioLiP

PDB CCD ID: E3V
Number of entries in BioLiP: 2
Chemical formula: C28 H30 F N3 O5
InChI: InChI=1S/C28H30FN3O5/c1-28(2)8-6-16-13-18(14-20(29)24(16)28)30-26(35)25-19-4-5-22(37-3)31-21(19)7-9-32(25)27(36)17-10-15(11-17)12-23(33)34/h4-6,8,13-15,17,25H,7,9-12H2,1-3H3,(H,30,35)(H,33,34)/t15-,17+,25-/m1/s1
InChIKey: CJKBQJKNOQWNCA-VFHHBZAHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc2[CH](N(CCc2n1)C(=O)[CH]3C[CH](C3)CC(O)=O)C(=O)Nc4cc(F)c5c(C=CC5(C)C)c4
ACDLabs 12.01c5cc1c(CCN(C1C(=O)Nc2cc3c(c(c2)F)C(C=C3)(C)C)C(C4CC(CC(O)=O)C4)=O)nc5OC
OpenEye OEToolkits 2.0.6CC1(C=Cc2c1c(cc(c2)NC(=O)C3c4ccc(nc4CCN3C(=O)C5CC(C5)CC(=O)O)OC)F)C
CACTVS 3.385COc1ccc2[C@@H](N(CCc2n1)C(=O)[C@@H]3C[C@@H](C3)CC(O)=O)C(=O)Nc4cc(F)c5c(C=CC5(C)C)c4
OpenEye OEToolkits 2.0.6CC1(C=Cc2c1c(cc(c2)NC(=O)[C@H]3c4ccc(nc4CCN3C(=O)C5CC(C5)CC(=O)O)OC)F)C
Name:{cis-3-[(5R)-5-[(7-fluoro-1,1-dimethyl-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridine-6(5H)-carbonyl]cyclobutyl}acetic 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).
  • 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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