BioLiP

PDB

BioLiP

PDB CCD ID:

FVG

Number of entries in BioLiP:

Chemical formula:

C25 H32 Cl F N6

InChI:

InChI=1S/C25H32ClFN6/c1-16-10-18(11-17(2)23(16)27)15-33-22-13-19(26)12-21(32-7-3-4-20(32)14-28)24(22)30-25(33)31-8-5-29-6-9-31/h10-13,20,29H,3-9,14-15,28H2,1-2H3/t20-/m0/s1

InChIKey:

CAPZSPOPEHSYOZ-FQEVSTJZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cc(Cn2c3cc(Cl)cc(N4CCC[C@H]4CN)c3nc2N5CCNCC5)cc(C)c1F
CACTVS 3.385	Cc1cc(Cn2c3cc(Cl)cc(N4CCC[CH]4CN)c3nc2N5CCNCC5)cc(C)c1F
ACDLabs 12.01	n4c2c(N1C(CCC1)CN)cc(cc2n(Cc3cc(c(c(C)c3)F)C)c4N5CCNCC5)Cl
OpenEye OEToolkits 2.0.6	Cc1cc(cc(c1F)C)Cn2c3cc(cc(c3nc2N4CCNCC4)N5CCCC5CN)Cl
OpenEye OEToolkits 2.0.6	Cc1cc(cc(c1F)C)Cn2c3cc(cc(c3nc2N4CCNCC4)N5CCC[C@H]5CN)Cl

Name:

1-[(2S)-1-{6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-(piperazin-1-yl)-1H-benzimidazol-4-yl}pyrrolidin-2-yl]methanamine

ChEMBL:

CHEMBL4215257

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).