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BioLiP

PDB CCD ID: 3Z3
Number of entries in BioLiP: 1
Chemical formula: C33 H27 F N6 O2
InChI: InChI=1S/C33H27FN6O2/c1-19-14-15-23(29(35)26(19)22-16-17-25-24(28(22)34)18-37-33(36-2)38-25)31(41)27-30(20-10-6-4-7-11-20)39(3)40(32(27)42)21-12-8-5-9-13-21/h4-18H,35H2,1-3H3,(H,36,37,38)
InChIKey: HBWCGZWIVPNFPT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Fc2c1c(nc(nc1)NC)ccc2c3c(ccc(c3N)C(=O)C=5C(=O)N(c4ccccc4)N(C=5c6ccccc6)C)C
CACTVS 3.385CNc1ncc2c(F)c(ccc2n1)c3c(C)ccc(c3N)C(=O)C4=C(N(C)N(C4=O)c5ccccc5)c6ccccc6
OpenEye OEToolkits 1.9.2Cc1ccc(c(c1c2ccc3c(c2F)cnc(n3)NC)N)C(=O)C4=C(N(N(C4=O)c5ccccc5)C)c6ccccc6
Name:4-{2-amino-3-[5-fluoro-2-(methylamino)quinazolin-6-yl]-4-methylbenzoyl}-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one
ZINC: ZINC000223063007
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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