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BioLiP

PDB CCD ID: YN7
Number of entries in BioLiP: 4
Chemical formula: C29 H28 Cl F3 N8 O4
InChI: InChI=1S/C29H28ClF3N8O4/c1-13-10-38(2)6-7-40(13)19-9-17(22(30)26(33)36-19)35-20(42)12-39-11-16(14-8-15(27(34)44)25(43)24(32)23(14)31)21-28(39)37-18-4-3-5-41(18)29(21)45/h8-9,11,13,43H,3-7,10,12H2,1-2H3,(H2,34,44)(H,35,36,42)/t13-/m0/s1
InChIKey: LGAFZGSECXDYIR-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CN1CC(C)N(CC1)c1nc(F)c(Cl)c(NC(=O)Cn2cc(c3cc(C(N)=O)c(O)c(F)c3F)c3C(=O)N4CCCC4=Nc32)c1
OpenEye OEToolkits 2.0.7C[C@H]1CN(CCN1c2cc(c(c(n2)F)Cl)NC(=O)Cn3cc(c4c3N=C5CCCN5C4=O)c6cc(c(c(c6F)F)O)C(=O)N)C
CACTVS 3.385C[CH]1CN(C)CCN1c2cc(NC(=O)Cn3cc(c4cc(C(N)=O)c(O)c(F)c4F)c5C(=O)N6CCCC6=Nc35)c(Cl)c(F)n2
CACTVS 3.385C[C@H]1CN(C)CCN1c2cc(NC(=O)Cn3cc(c4cc(C(N)=O)c(O)c(F)c4F)c5C(=O)N6CCCC6=Nc35)c(Cl)c(F)n2
OpenEye OEToolkits 2.0.7CC1CN(CCN1c2cc(c(c(n2)F)Cl)NC(=O)Cn3cc(c4c3N=C5CCCN5C4=O)c6cc(c(c(c6F)F)O)C(=O)N)C
Name:5-{(5S)-1-[2-({3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoropyridin-4-yl}amino)-2-oxoethyl]-4-oxo-4,6,7,8-tetrahydro-1H-dipyrrolo[1,2-a:2',3'-d]pyrimidin-3-yl}-3,4-difluoro-2-hydroxybenzamide
ChEMBL: CHEMBL5279363
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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