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BioLiP Library

PDB CCD ID: 6IK
Number of entries in BioLiP: 1
Chemical formula: C34 H42 N6 O2
InChI: InChI=1S/C34H42N6O2/c41-32(28-10-8-26(9-11-28)20-40-22-33(14-4-15-33)31(40)27-12-13-27)36-21-34(42)16-5-17-39(23-34)30-18-29(37-24-38-30)35-19-25-6-2-1-3-7-25/h1-3,6-11,18,24,27,31,42H,4-5,12-17,19-23H2,(H,36,41)(H,35,37,38)/t31-,34-/m0/s1
InChIKey: OWDBESCKAVDZRB-VBTAUBHQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNc2cc(ncn2)N3CCC[C@@](C3)(CNC(=O)c4ccc(cc4)CN5CC6([C@@H]5C7CC7)CCC6)O
CACTVS 3.385O[C@@]1(CCCN(C1)c2cc(NCc3ccccc3)ncn2)CNC(=O)c4ccc(CN5CC6(CCC6)[C@@H]5C7CC7)cc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNc2cc(ncn2)N3CCCC(C3)(CNC(=O)c4ccc(cc4)CN5CC6(C5C7CC7)CCC6)O
CACTVS 3.385O[C]1(CCCN(C1)c2cc(NCc3ccccc3)ncn2)CNC(=O)c4ccc(CN5CC6(CCC6)[CH]5C7CC7)cc4
Name:4-[[(3S)-3-cyclopropyl-2-azaspiro[3.3]heptan-2-yl]methyl]-N-[[(3S)-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide
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)(download the PDF file).
  • 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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