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BioLiP

PDB CCD ID: A1IIM
Number of entries in BioLiP: 1
Chemical formula: C26 H35 N9 O
InChI: InChI=1S/C26H35N9O/c1-19(35-18-24(30-31-35)23-15-27-16-25(29-23)32-9-2-3-10-32)34-12-8-22(13-26(34)36)33-11-4-5-21(17-33)28-14-20-6-7-20/h8,12-13,15-16,18-21,28H,2-7,9-11,14,17H2,1H3/t19-,21-/m1/s1
InChIKey: XAKADZHTXYWSEG-TZIWHRDSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(n1cc(nn1)c2cncc(n2)N3CCCC3)N4C=CC(=CC4=O)N5CCCC(C5)NCC6CC6
CACTVS 3.385
OpenEye OEToolkits 2.0.7		C[C@@H](n1cc(nn1)c2cncc(n2)N3CCCC3)N4C=CC(=CC4=O)N5CCC[C@H](C5)NCC6CC6
CACTVS 3.385C[CH](n1cc(nn1)c2cncc(n2)N3CCCC3)N4C=CC(=CC4=O)N5CCC[CH](C5)NCC6CC6
Name:4-[(3~{R})-3-(cyclopropylmethylamino)piperidin-1-yl]-1-[(1~{R})-1-[4-(6-pyrrolidin-1-ylpyrazin-2-yl)-1,2,3-triazol-1-yl]ethyl]pyridin-2-one
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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