BioLiP

PDB

BioLiP

PDB CCD ID:

YR7

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.385	CCCCNc1ncc(C(=O)NC2CCN(CCCF)CC2)c(N[CH]3CC[CH](O)CC3)n1
CACTVS 3.385	CCCCNc1ncc(C(=O)NC2CCN(CCCF)CC2)c(N[C@H]3CC[C@H](O)CC3)n1
OpenEye OEToolkits 2.0.7	CCCCNc1ncc(c(n1)NC2CCC(CC2)O)C(=O)NC3CCN(CC3)CCCF
ACDLabs 12.01	OC1CCC(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, Lydia 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).