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BioLiP

PDB CCD ID: O19
Number of entries in BioLiP: 4
Chemical formula: C25 H28 N6 O2
InChI: InChI=1S/C25H28N6O2/c32-24(23-2-1-12-26-23)28-19-5-3-18(4-6-19)22-11-13-27-25(30-22)29-20-7-9-21(10-8-20)31-14-16-33-17-15-31/h3-11,13,23,26H,1-2,12,14-17H2,(H,28,32)(H,27,29,30)/t23-/m1/s1
InChIKey: ISOCDPQFIXDIMS-HSZRJFAPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(Nc1ccc(cc1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2)[CH]5CCCN5
CACTVS 3.385O=C(Nc1ccc(cc1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2)[C@H]5CCCN5
ACDLabs 12.01O=C(Nc1ccc(cc1)c2nc(ncc2)Nc4ccc(N3CCOCC3)cc4)C5NCCC5
OpenEye OEToolkits 1.9.2c1cc(ccc1c2ccnc(n2)Nc3ccc(cc3)N4CCOCC4)NC(=O)C5CCCN5
OpenEye OEToolkits 1.9.2c1cc(ccc1c2ccnc(n2)Nc3ccc(cc3)N4CCOCC4)NC(=O)[C@H]5CCCN5
Name:(2R)-N-[4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
ChEMBL: CHEMBL2208034
ZINC: ZINC000095560529
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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