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BioLiP

PDB CCD ID: IVN
Number of entries in BioLiP: 2
Chemical formula: C25 H22 Cl F3 N6 O3
InChI: InChI=1S/C25H22ClF3N6O3/c1-13-8-9-35(34-13)20-11-16(26)6-7-17(20)22(25(27,28)29)38-21-12-19(32-24(31)33-21)15-4-2-14(3-5-15)10-18(30)23(36)37/h2-9,11-12,18,22H,10,30H2,1H3,(H,36,37)(H2,31,32,33)/t18-,22-/m1/s1
InChIKey: NCLGDOBQAWBXRA-XMSQKQJNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccn(n1)c2cc(Cl)ccc2[CH](Oc3cc(nc(N)n3)c4ccc(C[CH](N)C(O)=O)cc4)C(F)(F)F
OpenEye OEToolkits 2.0.7Cc1ccn(n1)c2cc(ccc2[C@H](C(F)(F)F)Oc3cc(nc(n3)N)c4ccc(cc4)C[C@H](C(=O)O)N)Cl
OpenEye OEToolkits 2.0.7Cc1ccn(n1)c2cc(ccc2C(C(F)(F)F)Oc3cc(nc(n3)N)c4ccc(cc4)CC(C(=O)O)N)Cl
CACTVS 3.385Cc1ccn(n1)c2cc(Cl)ccc2[C@@H](Oc3cc(nc(N)n3)c4ccc(C[C@@H](N)C(O)=O)cc4)C(F)(F)F
Name:(2~{R})-2-azanyl-3-[4-[2-azanyl-6-[(1~{R})-1-[4-chloranyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-tris(fluoranyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
ZINC: ZINC000114216631
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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