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BioLiP

PDB CCD ID: 4UQ
Number of entries in BioLiP: 2
Chemical formula: C33 H40 N6 O4
InChI: InChI=1S/C33H40N6O4/c1-33(2,3)24-10-6-22(7-11-24)31(41)36-26-5-4-16-39(21-26)28-15-14-27(29(34)40)30(37-28)35-25-12-8-23(9-13-25)32(42)38-17-19-43-20-18-38/h6-15,26H,4-5,16-21H2,1-3H3,(H2,34,40)(H,35,37)(H,36,41)/t26-/m1/s1
InChIKey: HIYRPMYMGBHLMP-AREMUKBSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C)c1ccc(cc1)C(=O)N[C@@H]2CCCN(C2)c3ccc(C(N)=O)c(Nc4ccc(cc4)C(=O)N5CCOCC5)n3
ACDLabs 12.01c1(ccc(cc1)Nc4nc(N2CC(CCC2)NC(c3ccc(cc3)C(C)(C)C)=O)ccc4C(N)=O)C(=O)N5CCOCC5
OpenEye OEToolkits 1.9.2CC(C)(C)c1ccc(cc1)C(=O)NC2CCCN(C2)c3ccc(c(n3)Nc4ccc(cc4)C(=O)N5CCOCC5)C(=O)N
OpenEye OEToolkits 1.9.2CC(C)(C)c1ccc(cc1)C(=O)N[C@@H]2CCCN(C2)c3ccc(c(n3)Nc4ccc(cc4)C(=O)N5CCOCC5)C(=O)N
CACTVS 3.385CC(C)(C)c1ccc(cc1)C(=O)N[CH]2CCCN(C2)c3ccc(C(N)=O)c(Nc4ccc(cc4)C(=O)N5CCOCC5)n3
Name:6-{(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl}-2-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}pyridine-3-carboxamide
ChEMBL: CHEMBL3622202
ZINC: ZINC000143898151
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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