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BioLiP

PDB CCD ID: A1H48
Number of entries in BioLiP: 1
Chemical formula: C28 H28 N8 O2
InChI: InChI=1S/C28H28N8O2/c1-17(36-27-24(26(29)31-16-32-27)25(34-36)20-11-21(37)13-30-12-20)22-14-33-35(15-18-7-3-2-4-8-18)28(38)23(22)19-9-5-6-10-19/h2-4,7-8,11-14,16-17,19,37H,5-6,9-10,15H2,1H3,(H2,29,31,32)/t17-/m0/s1
InChIKey: DRNLTPZVKYHLED-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](n1nc(c2cncc(O)c2)c3c(N)ncnc13)C4=C(C5CCCC5)C(=O)N(Cc6ccccc6)N=C4
OpenEye OEToolkits 2.0.7CC(C1=C(C(=O)N(N=C1)Cc2ccccc2)C3CCCC3)n4c5c(c(n4)c6cc(cnc6)O)c(ncn5)N
OpenEye OEToolkits 2.0.7C[C@@H](C1=C(C(=O)N(N=C1)Cc2ccccc2)C3CCCC3)n4c5c(c(n4)c6cc(cnc6)O)c(ncn5)N
CACTVS 3.385C[C@H](n1nc(c2cncc(O)c2)c3c(N)ncnc13)C4=C(C5CCCC5)C(=O)N(Cc6ccccc6)N=C4
Name:5-[(1~{S})-1-[4-azanyl-3-(5-oxidanylpyridin-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-cyclopentyl-2-(phenylmethyl)pyridazin-3-one
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)(download the PDF file).
  • 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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