SEQ2FUN

BioLiP

PDB CCD ID: A1BLO
Number of entries in BioLiP: 4
Chemical formula: C29 H38 N6 O4
InChI: InChI=1S/C29H38N6O4/c1-3-6-20(11-12-36)32-28-27-26(33-29(30)34-28)21-7-4-5-8-23(21)35(27)15-19-13-18(9-10-25(19)38-2)14-31-22-16-39-17-24(22)37/h4-5,7-10,13,20,22,24,31,36-37H,3,6,11-12,14-17H2,1-2H3,(H3,30,32,33,34)/t20-,22+,24+/m0/s1
InChIKey: GOSKAGBBCZLSSL-BGWNEDDSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC[CH](CCO)Nc1nc(N)nc2c3ccccc3n(Cc4cc(CN[CH]5COC[CH]5O)ccc4OC)c12
ACDLabs 14.52OC1COCC1NCc1ccc(OC)c(Cn2c3ccccc3c3nc(N)nc(NC(CCC)CCO)c32)c1
CACTVS 3.385CCC[C@@H](CCO)Nc1nc(N)nc2c3ccccc3n(Cc4cc(CN[C@@H]5COC[C@H]5O)ccc4OC)c12
OpenEye OEToolkits 3.1.0.0CCCC(CCO)Nc1c2c(c3ccccc3n2Cc4cc(ccc4OC)CNC5COCC5O)nc(n1)N
OpenEye OEToolkits 3.1.0.0CCC[C@@H](CCO)Nc1c2c(c3ccccc3n2Cc4cc(ccc4OC)CN[C@@H]5COC[C@H]5O)nc(n1)N
Name:(3S,4R)-4-[({3-[(2-amino-4-{[(3S)-1-hydroxyhexan-3-yl]amino}-5H-pyrimido[5,4-b]indol-5-yl)methyl]-4-methoxyphenyl}methyl)amino]oxolan-3-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).