SEQ2FUN

BioLiP

PDB CCD ID: GJJ
Number of entries in BioLiP: 1
Chemical formula: C24 H30 N6 O3
InChI: InChI=1S/C24H30N6O3/c1-5-20(31)26-17-12-13-30(14-17)19-11-10-18(21(25)32)22(28-19)27-16-8-6-15(7-9-16)23(33)29-24(2,3)4/h5-11,17H,1,12-14H2,2-4H3,(H2,25,32)(H,26,31)(H,27,28)(H,29,33)/t17-/m0/s1
InChIKey: AYRMUHGKVWLINC-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C)NC(=O)c1ccc(Nc2nc(ccc2C(N)=O)N3CC[CH](C3)NC(=O)C=C)cc1
OpenEye OEToolkits 2.0.6CC(C)(C)NC(=O)c1ccc(cc1)Nc2c(ccc(n2)N3CCC(C3)NC(=O)C=C)C(=O)N
CACTVS 3.385CC(C)(C)NC(=O)c1ccc(Nc2nc(ccc2C(N)=O)N3CC[C@@H](C3)NC(=O)C=C)cc1
ACDLabs 12.01c2(Nc1ccc(C(NC(C)(C)C)=O)cc1)c(C(=O)N)ccc(n2)N3CCC(NC(=O)\C=C)C3
OpenEye OEToolkits 2.0.6CC(C)(C)NC(=O)c1ccc(cc1)Nc2c(ccc(n2)N3CC[C@@H](C3)NC(=O)C=C)C(=O)N
Name:6-[(3S)-3-(acryloylamino)pyrrolidin-1-yl]-2-{[4-(tert-butylcarbamoyl)phenyl]amino}pyridine-3-carboxamide
ChEMBL: CHEMBL4290066
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).