SEQ2FUN

BioLiP

PDB CCD ID: A1BLT
Number of entries in BioLiP: 5
Chemical formula: C29 H38 N6 O3
InChI: InChI=1S/C29H38N6O3/c1-3-6-21(11-13-36)32-28-27-26(33-29(30)34-28)23-7-4-5-8-24(23)35(27)17-20-15-19(9-10-25(20)37-2)16-31-22-12-14-38-18-22/h4-5,7-10,15,21-22,31,36H,3,6,11-14,16-18H2,1-2H3,(H3,30,32,33,34)/t21-,22-/m0/s1
InChIKey: IIFCCEWBZBDLAS-VXKWHMMOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CCCC(CCO)Nc1c2c(c3ccccc3n2Cc4cc(ccc4OC)CNC5CCOC5)nc(n1)N
OpenEye OEToolkits 3.1.0.0CCC[C@@H](CCO)Nc1c2c(c3ccccc3n2Cc4cc(ccc4OC)CN[C@H]5CCOC5)nc(n1)N
CACTVS 3.385CCC[CH](CCO)Nc1nc(N)nc2c3ccccc3n(Cc4cc(CN[CH]5CCOC5)ccc4OC)c12
ACDLabs 14.52CCCC(CCO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CNC4CCOC4)ccc3OC)c21
CACTVS 3.385CCC[C@@H](CCO)Nc1nc(N)nc2c3ccccc3n(Cc4cc(CN[C@H]5CCOC5)ccc4OC)c12
Name:(3S)-3-[(2-amino-5-{[2-methoxy-5-({[(3S)-oxolan-3-yl]amino}methyl)phenyl]methyl}-5H-pyrimido[5,4-b]indol-4-yl)amino]hexan-1-ol
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).