SEQ2FUN

BioLiP

PDB CCD ID: V84
Number of entries in BioLiP: 1
Chemical formula: C25 H28 N6 O3
InChI: InChI=1S/C25H28N6O3/c1-12-7-15(8-16-11-30(25(34)20(12)16)13(2)14-3-4-14)19-5-6-31-23(28-19)21(22(26)29-31)24(33)27-17-9-18(32)10-17/h5-8,13-14,17-18,32H,3-4,9-11H2,1-2H3,(H2,26,29)(H,27,33)/t13-,17-,18-/m0/s1
InChIKey: DKTOKFSQYVFDRK-KKXDTOCCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(cc2c1C(=O)N(C2)C(C)C3CC3)c4ccn5c(n4)c(c(n5)N)C(=O)NC6CC(C6)O
CACTVS 3.385C[C@@H](C1CC1)N2Cc3cc(cc(C)c3C2=O)c4ccn5nc(N)c(C(=O)N[C@@H]6C[C@@H](O)C6)c5n4
CACTVS 3.385C[CH](C1CC1)N2Cc3cc(cc(C)c3C2=O)c4ccn5nc(N)c(C(=O)N[CH]6C[CH](O)C6)c5n4
ACDLabs 12.01CC(N1Cc5c(C1=O)c(cc(c4nc3n(nc(c3C(=O)NC2CC(O)C2)N)cc4)c5)C)C6CC6
OpenEye OEToolkits 2.0.7Cc1cc(cc2c1C(=O)N(C2)[C@@H](C)C3CC3)c4ccn5c(n4)c(c(n5)N)C(=O)NC6CC(C6)O
Name:2-amino-5-{2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-2,3-dihydro-1H-isoindol-5-yl}-N-(trans-3-hydroxycyclobutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
ChEMBL: CHEMBL5190157
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).