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BioLiP

PDB CCD ID: 3J5
Number of entries in BioLiP: 1
Chemical formula: C27 H29 N5 O2
InChI: InChI=1S/C27H29N5O2/c1-17-13-24(32-12-11-31(3)18(2)15-32)28-14-23(17)19-7-9-20(10-8-19)26-29-25-21(16-33)5-4-6-22(25)27(34)30-26/h4-10,13-14,18,33H,11-12,15-16H2,1-3H3,(H,29,30,34)/t18-/m0/s1
InChIKey: CFSYLGXBPQXCCL-SFHVURJKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H]1CN(CCN1C)c2cc(C)c(cn2)c3ccc(cc3)C4=Nc5c(CO)cccc5C(=O)N4
OpenEye OEToolkits 1.9.2Cc1cc(ncc1c2ccc(cc2)C3=Nc4c(cccc4C(=O)N3)CO)N5CCN([C@H](C5)C)C
OpenEye OEToolkits 1.9.2Cc1cc(ncc1c2ccc(cc2)C3=Nc4c(cccc4C(=O)N3)CO)N5CCN(C(C5)C)C
ACDLabs 12.01O=C1c5cccc(c5N=C(N1)c2ccc(cc2)c3c(cc(nc3)N4CC(N(C)CC4)C)C)CO
CACTVS 3.385C[CH]1CN(CCN1C)c2cc(C)c(cn2)c3ccc(cc3)C4=Nc5c(CO)cccc5C(=O)N4
Name:2-(4-{6-[(3S)-3,4-dimethylpiperazin-1-yl]-4-methylpyridin-3-yl}phenyl)-8-(hydroxymethyl)quinazolin-4(3H)-one
ZINC: ZINC000230471341
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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