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BioLiP

PDB CCD ID: NYO
Number of entries in BioLiP: 2
Chemical formula: C26 H30 N6 O5
InChI: InChI=1S/C26H30N6O5/c1-4-30(5-2)17-6-7-18-16(3)19(23(34)37-21(18)12-17)8-10-32-24(35)26(29-25(32)36)9-11-31(14-26)22(33)20-13-27-15-28-20/h6-7,12-13,15H,4-5,8-11,14H2,1-3H3,(H,27,28)(H,29,36)/t26-/m1/s1
InChIKey: PPPMGHIAXOKKFC-AREMUKBSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN(CC)c1ccc2c(c1)OC(=O)C(=C2C)CCN3C(=O)[C@]4(CCN(C4)C(=O)c5c[nH]cn5)NC3=O
CACTVS 3.385CCN(CC)c1ccc2C(=C(CCN3C(=O)N[C@@]4(CCN(C4)C(=O)c5c[nH]cn5)C3=O)C(=O)Oc2c1)C
CACTVS 3.385CCN(CC)c1ccc2C(=C(CCN3C(=O)N[C]4(CCN(C4)C(=O)c5c[nH]cn5)C3=O)C(=O)Oc2c1)C
OpenEye OEToolkits 2.0.7CCN(CC)c1ccc2c(c1)OC(=O)C(=C2C)CCN3C(=O)C4(CCN(C4)C(=O)c5c[nH]cn5)NC3=O
Name:(5~{R})-3-[2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl]-7-(1~{H}-imidazol-4-ylcarbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
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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