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BioLiP

PDB CCD ID: VAT
Number of entries in BioLiP: 1
Chemical formula: C32 H40 N6 O2
InChI: InChI=1S/C32H40N6O2/c39-30(27-11-9-26(10-12-27)19-37-21-31(22-37)13-4-5-14-31)34-20-32(40)15-6-16-38(23-32)29-17-28(35-24-36-29)33-18-25-7-2-1-3-8-25/h1-3,7-12,17,24,40H,4-6,13-16,18-23H2,(H,34,39)(H,33,35,36)/t32-/m1/s1
InChIKey: SVCYBAWPGFFEQO-JGCGQSQUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[C]1(CCCN(C1)c2cc(NCc3ccccc3)ncn2)CNC(=O)c4ccc(CN5CC6(CCCC6)C5)cc4
CACTVS 3.385O[C@]1(CCCN(C1)c2cc(NCc3ccccc3)ncn2)CNC(=O)c4ccc(CN5CC6(CCCC6)C5)cc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNc2cc(ncn2)N3CCCC(C3)(CNC(=O)c4ccc(cc4)CN5CC6(C5)CCCC6)O
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNc2cc(ncn2)N3CCC[C@](C3)(CNC(=O)c4ccc(cc4)CN5CC6(C5)CCCC6)O
Name:4-(2-azaspiro[3.4]octan-2-ylmethyl)-~{N}-[[(3~{R})-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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