BioLiP

PDB

BioLiP

PDB CCD ID:

WGF

Number of entries in BioLiP:

Chemical formula:

C26 H29 F2 N7 O3

InChI:

InChI=1S/C26H29F2N7O3/c1-4-21(36)33-11-15(9-16(33)12-38-3)35-26(30-2)22(25(29)37)19(32-35)8-7-17-18(27)10-20-24(23(17)28)31-13-34(20)14-5-6-14/h10,13-16,30H,4-6,9,11-12H2,1-3H3,(H2,29,37)/t15-,16+/m0/s1

InChIKey:

RRMTYWXBLAOFBY-JKSUJKDBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(=O)N1C[C@H](C[C@@H]1COC)n2c(c(c(n2)C#Cc3c(cc4c(c3F)ncn4C5CC5)F)C(=O)N)NC
ACDLabs 12.01	CCC(=O)N1CC(CC1COC)n1nc(C#Cc2c(F)cc3n(cnc3c2F)C2CC2)c(c1NC)C(N)=O
CACTVS 3.385	CCC(=O)N1C[CH](C[CH]1COC)n2nc(C#Cc3c(F)cc4n(cnc4c3F)C5CC5)c(C(N)=O)c2NC
CACTVS 3.385	CCC(=O)N1C[C@H](C[C@@H]1COC)n2nc(C#Cc3c(F)cc4n(cnc4c3F)C5CC5)c(C(N)=O)c2NC
OpenEye OEToolkits 2.0.7	CCC(=O)N1CC(CC1COC)n2c(c(c(n2)C#Cc3c(cc4c(c3F)ncn4C5CC5)F)C(=O)N)NC

Name:

3-[(1-cyclopropyl-4,6-difluoro-1H-benzimidazol-5-yl)ethynyl]-1-[(3R,5R)-5-(methoxymethyl)-1-propanoylpyrrolidin-3-yl]-5-(methylamino)-1H-pyrazole-4-carboxamide;
KIN-3248

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).