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BioLiP

PDB CCD ID: YR7
Number of entries in BioLiP: 2
Chemical formula: C23 H39 F N6 O2
InChI: InChI=1S/C23H39FN6O2/c1-2-3-12-25-23-26-16-20(21(29-23)27-17-5-7-19(31)8-6-17)22(32)28-18-9-14-30(15-10-18)13-4-11-24/h16-19,31H,2-15H2,1H3,(H,28,32)(H2,25,26,27,29)/t17-,19-
InChIKey: KOWRWJFANSWOCN-UAPYVXQJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCNc1ncc(C(=O)NC2CCN(CCCF)CC2)c(N[CH]3CC[CH](O)CC3)n1
CACTVS 3.385CCCCNc1ncc(C(=O)NC2CCN(CCCF)CC2)c(N[C@H]3CC[C@H](O)CC3)n1
OpenEye OEToolkits 2.0.7CCCCNc1ncc(c(n1)NC2CCC(CC2)O)C(=O)NC3CCN(CC3)CCCF
ACDLabs 12.01OC1CCC(CC1)Nc1nc(NCCCC)ncc1C(=O)NC1CCN(CCCF)CC1
Name:2-(butylamino)-N-[1-(3-fluoropropyl)piperidin-4-yl]-4-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyrimidine-5-carboxamide
ChEMBL: CHEMBL5196154
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)(download the PDF file).
  • 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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