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BioLiP

PDB CCD ID: VAQ
Number of entries in BioLiP: 1
Chemical formula: C34 H42 N6 O3
InChI: InChI=1S/C34H42N6O3/c41-28-16-25(19-40-21-33(12-4-13-33)31(40)26-9-10-26)8-11-27(28)32(42)36-20-34(43)14-5-15-39(22-34)30-17-29(37-23-38-30)35-18-24-6-2-1-3-7-24/h1-3,6-8,11,16-17,23,26,31,41,43H,4-5,9-10,12-15,18-22H2,(H,36,42)(H,35,37,38)/t31-,34+/m0/s1
InChIKey: SVGIQPUADMIIMK-AFPLUKJUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Oc1cc(CN2CC3(CCC3)[C@@H]2C4CC4)ccc1C(=O)NC[C@]5(O)CCCN(C5)c6cc(NCc7ccccc7)ncn6
CACTVS 3.385Oc1cc(CN2CC3(CCC3)[CH]2C4CC4)ccc1C(=O)NC[C]5(O)CCCN(C5)c6cc(NCc7ccccc7)ncn6
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)CNc2cc(ncn2)N3CCC[C@](C3)(CNC(=O)c4ccc(cc4O)CN5CC6([C@@H]5C7CC7)CCC6)O
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)CNc2cc(ncn2)N3CCCC(C3)(CNC(=O)c4ccc(cc4O)CN5CC6(C5C7CC7)CCC6)O
Name:4-[[(3S)-3-cyclopropyl-2-azaspiro[3.3]heptan-2-yl]methyl]-2-oxidanyl-N-[[(3R)-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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