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BioLiP

PDB CCD ID: ZWS
Number of entries in BioLiP: 2
Chemical formula: C23 H29 N3 O7
InChI: InChI=1S/C23H29N3O7/c1-4-15(2)18-11-16-7-8-24(23(31)33-10-9-32-3)13-19(16)26(22(18)30)17-5-6-20(27)25(12-17)14-21(28)29/h5-6,11-12,15H,4,7-10,13-14H2,1-3H3,(H,28,29)/t15-/m1/s1
InChIKey: XFTKAVIYFGOXSI-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(C)C1=CC2=C(CN(CC2)C(=O)OCCOC)N(C1=O)C3=CN(C(=O)C=C3)CC(=O)O
OpenEye OEToolkits 2.0.7CC[C@@H](C)C1=CC2=C(CN(CC2)C(=O)OCCOC)N(C1=O)C3=CN(C(=O)C=C3)CC(=O)O
CACTVS 3.385CC[C@@H](C)C1=CC2=C(CN(CC2)C(=O)OCCOC)N(C1=O)C3=CN(CC(O)=O)C(=O)C=C3
ACDLabs 12.01O=C(O)CN1C=C(C=CC1=O)N1C(=O)C(=CC=2CCN(CC1=2)C(=O)OCCOC)C(C)CC
CACTVS 3.385CC[CH](C)C1=CC2=C(CN(CC2)C(=O)OCCOC)N(C1=O)C3=CN(CC(O)=O)C(=O)C=C3
Name:[(5P)-5-{3-[(2R)-butan-2-yl]-7-[(2-methoxyethoxy)carbonyl]-2-oxo-5,6,7,8-tetrahydro-1,7-naphthyridin-1(2H)-yl}-2-oxopyridin-1(2H)-yl]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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