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BioLiP

PDB CCD ID: 0B9
Number of entries in BioLiP: 1
Chemical formula: C22 H24 Cl F N6 O
InChI: InChI=1S/C22H24ClFN6O/c23-14-8-15(24)10-17(9-14)28-19(13-3-4-13)22(31)29-16-2-1-7-30(11-16)21-18-5-6-25-20(18)26-12-27-21/h5-6,8-10,12-13,16,19,28H,1-4,7,11H2,(H,29,31)(H,25,26,27)/t16-,19-/m1/s1
InChIKey: OETOLISJTPMUFM-VQIMIIECSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c[nH]c2c1c(ncn2)N3CCC[C@H](C3)NC(=O)[C@@H](C4CC4)Nc5cc(cc(c5)Cl)F
CACTVS 3.385Fc1cc(Cl)cc(N[CH](C2CC2)C(=O)N[CH]3CCCN(C3)c4ncnc5[nH]ccc45)c1
ACDLabs 12.01Fc1cc(cc(Cl)c1)NC(C1CC1)C(=O)NC1CCCN(C1)c1ncnc2[NH]ccc12
CACTVS 3.385Fc1cc(Cl)cc(N[C@H](C2CC2)C(=O)N[C@@H]3CCCN(C3)c4ncnc5[nH]ccc45)c1
OpenEye OEToolkits 2.0.7c1c[nH]c2c1c(ncn2)N3CCCC(C3)NC(=O)C(C4CC4)Nc5cc(cc(c5)Cl)F
Name:(2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
ChEMBL: CHEMBL5205957
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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