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BioLiP

PDB CCD ID: IV3
Number of entries in BioLiP: 2
Chemical formula: C28 H22 Cl F3 N6 O3
InChI: InChI=1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-,25-/m0/s1
InChIKey: WIJZXSAJMHAVGX-DHLKQENFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Fc1cncc(c1)N([C@H](C(=O)NC2CC(F)(F)C2)c3ccccc3Cl)C(=O)[C@@H]4CCC(=O)N4c5cc(ccn5)C#N
OpenEye OEToolkits 2.0.7c1ccc(c(c1)[C@@H](C(=O)NC2CC(C2)(F)F)N(c3cc(cnc3)F)C(=O)[C@@H]4CCC(=O)N4c5cc(ccn5)C#N)Cl
CACTVS 3.385Fc1cncc(c1)N([CH](C(=O)NC2CC(F)(F)C2)c3ccccc3Cl)C(=O)[CH]4CCC(=O)N4c5cc(ccn5)C#N
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C(C(=O)NC2CC(C2)(F)F)N(c3cc(cnc3)F)C(=O)C4CCC(=O)N4c5cc(ccn5)C#N)Cl
ACDLabs 12.01FC1(F)CC(C1)NC(=O)C(c1ccccc1Cl)N(c1cc(F)cnc1)C(=O)C1CCC(=O)N1c1nccc(C#N)c1
Name:ivosidenib;
N-{(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl}-1-(4-cyanopyridin-2-yl)-N-(5-fluoropyridin-3-yl)-5-oxo-L-prolinamide
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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