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BioLiP Library

PDB CCD ID: WGF
Number of entries in BioLiP: 3
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)N1C[C@H](C[C@@H]1COC)n2c(c(c(n2)C#Cc3c(cc4c(c3F)ncn4C5CC5)F)C(=O)N)NC
ACDLabs 12.01CCC(=O)N1CC(CC1COC)n1nc(C#Cc2c(F)cc3n(cnc3c2F)C2CC2)c(c1NC)C(N)=O
CACTVS 3.385CCC(=O)N1C[CH](C[CH]1COC)n2nc(C#Cc3c(F)cc4n(cnc4c3F)C5CC5)c(C(N)=O)c2NC
CACTVS 3.385CCC(=O)N1C[C@H](C[C@@H]1COC)n2nc(C#Cc3c(F)cc4n(cnc4c3F)C5CC5)c(C(N)=O)c2NC
OpenEye OEToolkits 2.0.7CCC(=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, 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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