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BioLiP

PDB CCD ID: VP7
Number of entries in BioLiP: 2
Chemical formula: C20 H20 N4 O
InChI: InChI=1S/C20H20N4O/c1-20(2,25)9-8-12-6-7-15-14(10-12)17-16(23-15)5-3-4-13-11-22-19(21)24-18(13)17/h6-7,10-11,23,25H,3-5H2,1-2H3,(H2,21,22,24)
InChIKey: DGLFSNZWRYADFC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n1cc2c(nc1N)c3c(CCC2)nc4c3cc(C#CC(C)(C)O)cc4
CACTVS 3.385CC(C)(O)C#Cc1ccc2[nH]c3CCCc4cnc(N)nc4c3c2c1
OpenEye OEToolkits 2.0.7CC(C)(C#Cc1ccc2c(c1)c-3c([nH]2)CCCc4c3nc(nc4)N)O
Name:4-(2-amino-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-b]indol-11-yl)-2-methylbut-3-yn-2-ol
ChEMBL: CHEMBL2334586
ZINC: ZINC000095589024
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).
  • 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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