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BioLiP

PDB CCD ID: QV3
Number of entries in BioLiP: 1
Chemical formula: C26 H21 Cl F4 N6 O4
InChI: InChI=1S/C26H21ClF4N6O4/c1-3-19(25(40)33-14-5-6-15(24(32)39)18(28)9-14)36-11-21(41-2)17(10-23(36)38)16-8-13(27)4-7-20(16)37-12-22(34-35-37)26(29,30)31/h4-12,19H,3H2,1-2H3,(H2,32,39)(H,33,40)/t19-/m0/s1
InChIKey: XYWIPYBIIRTJMM-IBGZPJMESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CCC(C(=O)Nc1ccc(c(c1)F)C(=O)N)N2C=C(C(=CC2=O)c3cc(ccc3n4cc(nn4)C(F)(F)F)Cl)OC
OpenEye OEToolkits 3.1.0.0CC[C@@H](C(=O)Nc1ccc(c(c1)F)C(=O)N)N2C=C(C(=CC2=O)c3cc(ccc3n4cc(nn4)C(F)(F)F)Cl)OC
CACTVS 3.385CC[C@H](N1C=C(OC)C(=CC1=O)c2cc(Cl)ccc2n3cc(nn3)C(F)(F)F)C(=O)Nc4ccc(C(N)=O)c(F)c4
CACTVS 3.385CC[CH](N1C=C(OC)C(=CC1=O)c2cc(Cl)ccc2n3cc(nn3)C(F)(F)F)C(=O)Nc4ccc(C(N)=O)c(F)c4
Name:4-[[(2~{S})-2-[4-[5-chloranyl-2-[4-(trifluoromethyl)-1,2,3-triazol-1-yl]phenyl]-5-methoxy-2-oxidanylidene-pyridin-1-yl]butanoyl]amino]-2-fluoranyl-benzamide;
Asundexian
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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