BioLiP

PDB

BioLiP

PDB CCD ID:

5H7

Number of entries in BioLiP:

Chemical formula:

C24 H23 F3 N4 O

InChI:

InChI=1S/C24H23F3N4O/c1-13-9-14(11-15(28)10-13)16-7-8-29-12-21(16)31-24(32)20-6-5-19(27)23(30-20)22-17(25)3-2-4-18(22)26/h2-8,12-15H,9-11,28H2,1H3,(H,31,32)/t13-,14+,15-/m0/s1

InChIKey:

VRQXRVAKPDCRCI-ZNMIVQPWSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C4(C)CC(N)CC(c3c(NC(c1nc(c(cc1)F)c2c(cccc2F)F)=O)cncc3)C4
OpenEye OEToolkits 1.9.2	C[C@H]1C[C@H](C[C@H](C1)N)c2ccncc2NC(=O)c3ccc(c(n3)c4c(cccc4F)F)F
CACTVS 3.385	C[CH]1C[CH](N)C[CH](C1)c2ccncc2NC(=O)c3ccc(F)c(n3)c4c(F)cccc4F
CACTVS 3.385	C[C@@H]1C[C@H](N)C[C@@H](C1)c2ccncc2NC(=O)c3ccc(F)c(n3)c4c(F)cccc4F
OpenEye OEToolkits 1.9.2	CC1CC(CC(C1)N)c2ccncc2NC(=O)c3ccc(c(n3)c4c(cccc4F)F)F

Name:

N-{4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]pyridin-3-yl}-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide

ChEMBL:

CHEMBL3651966

DrugBank:

DB14943

ZINC:

ZINC000116907270

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).