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BioLiP

PDB CCD ID: G41
Number of entries in BioLiP: 10
Chemical formula: C27 H28 N6 O
InChI: InChI=1S/C27H28N6O/c1-18(31-26(34)25-4-2-3-13-29-25)19-5-8-23(9-6-19)32-27-30-17-22-16-21(7-10-24(22)33-27)20-11-14-28-15-12-20/h5-12,14-18,25,29H,2-4,13H2,1H3,(H,31,34)(H,30,32,33)/t18-,25-/m0/s1
InChIKey: OQQHJQAFUOXHSI-BVZFJXPGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](NC(=O)[CH]1CCCCN1)c2ccc(Nc3ncc4cc(ccc4n3)c5ccncc5)cc2
CACTVS 3.385C[C@H](NC(=O)[C@@H]1CCCCN1)c2ccc(Nc3ncc4cc(ccc4n3)c5ccncc5)cc2
OpenEye OEToolkits 2.0.7CC(c1ccc(cc1)Nc2ncc3cc(ccc3n2)c4ccncc4)NC(=O)C5CCCCN5
OpenEye OEToolkits 2.0.7C[C@@H](c1ccc(cc1)Nc2ncc3cc(ccc3n2)c4ccncc4)NC(=O)[C@@H]5CCCCN5
Name:(2~{S})-~{N}-[(1~{S})-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]piperidine-2-carboxamide
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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