SEQ2FUN

BioLiP

PDB CCD ID: A1ACV
Number of entries in BioLiP: 2
Chemical formula: C25 H27 N9
InChI: InChI=1S/C25H27N9/c1-34-32-23(31-33-34)16-7-12-19-20(14-16)28-25-22(19)24(27-18-10-8-17(26)9-11-18)29-21(30-25)13-15-5-3-2-4-6-15/h2-7,12,14,17-18H,8-11,13,26H2,1H3,(H2,27,28,29,30)/t17-,18-
InChIKey: AZXXGVPWWKWGAE-IYARVYRRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1nc(nn1)c2ccc3c(c2)[nH]c4c3c(nc(n4)Cc5ccccc5)NC6CCC(CC6)N
CACTVS 3.385Cn1nnc(n1)c2ccc3c([nH]c4nc(Cc5ccccc5)nc(N[C@@H]6CC[C@@H](N)CC6)c34)c2
CACTVS 3.385Cn1nnc(n1)c2ccc3c([nH]c4nc(Cc5ccccc5)nc(N[CH]6CC[CH](N)CC6)c34)c2
ACDLabs 12.01Cn1nc(nn1)c1cc2[NH]c3nc(Cc4ccccc4)nc(NC4CCC(N)CC4)c3c2cc1
Name:(1r,4r)-N~1~-[(7P)-2-benzyl-7-(2-methyl-2H-tetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]cyclohexane-1,4-diamine
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).