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BioLiP

PDB CCD ID: R4I
Number of entries in BioLiP: 1
Chemical formula: C29 H30 N4 O2
InChI: InChI=1S/C29H30N4O2/c1-3-6-22-16-32(18-26(34)33-14-13-20-7-4-5-8-25(20)33)17-24-27(21-11-9-19(2)10-12-21)23(15-30)29(35)31-28(22)24/h4-5,7-12,22H,3,6,13-14,16-18H2,1-2H3,(H,31,35)/t22-/m0/s1
InChIKey: TVUOEVCKUGISBU-QFIPXVFZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC[C@H]1CN(CC2=C1NC(=O)C(=C2c3ccc(cc3)C)C#N)CC(=O)N4CCc5c4cccc5
OpenEye OEToolkits 2.0.7CCCC1CN(CC2=C1NC(=O)C(=C2c3ccc(cc3)C)C#N)CC(=O)N4CCc5c4cccc5
CACTVS 3.385CCC[CH]1CN(CC(=O)N2CCc3ccccc23)CC4=C1NC(=O)C(=C4c5ccc(C)cc5)C#N
CACTVS 3.385CCC[C@H]1CN(CC(=O)N2CCc3ccccc23)CC4=C1NC(=O)C(=C4c5ccc(C)cc5)C#N
Name:(8~{S})-6-[2-(2,3-dihydroindol-1-yl)-2-oxidanylidene-ethyl]-4-(4-methylphenyl)-2-oxidanylidene-8-propyl-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
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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