SEQ2FUN

BioLiP

PDB CCD ID: JL6
Number of entries in BioLiP: 3
Chemical formula: C22 H23 N7 O
InChI: InChI=1S/C22H23N7O/c30-22(27-16-8-10-29(13-16)20-3-1-2-9-25-20)21-19(26-17-11-23-14-24-12-17)7-6-18(28-21)15-4-5-15/h1-3,6-7,9,11-12,14-16,26H,4-5,8,10,13H2,(H,27,30)/t16-/m1/s1
InChIKey: MBCVUFONUVANNW-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(N[C@@H]1CCN(C1)c2ccccn2)c3nc(ccc3Nc4cncnc4)C5CC5
CACTVS 3.385O=C(N[CH]1CCN(C1)c2ccccn2)c3nc(ccc3Nc4cncnc4)C5CC5
OpenEye OEToolkits 2.0.7c1ccnc(c1)N2CCC(C2)NC(=O)c3c(ccc(n3)C4CC4)Nc5cncnc5
OpenEye OEToolkits 2.0.7c1ccnc(c1)N2CC[C@H](C2)NC(=O)c3c(ccc(n3)C4CC4)Nc5cncnc5
ACDLabs 12.01O=C(NC1CCN(C1)c1ncccc1)c1nc(ccc1Nc1cncnc1)C1CC1
Name:6-cyclopropyl-N-[(3R)-1-(pyridin-2-yl)pyrrolidin-3-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
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).