SEQ2FUN

BioLiP

PDB CCD ID: A1IS8
Number of entries in BioLiP: 1
Chemical formula: C19 H21 F N6 O
InChI: InChI=1S/C19H21FN6O/c20-15-4-7-26(12-15)19-22-5-3-17(24-19)13-2-1-6-25(11-13)18(27)14-8-16(9-21)23-10-14/h3,5,8,10,13,15,23H,1-2,4,6-7,11-12H2/t13-,15+/m0/s1
InChIKey: IFZRSKADNXCPNJ-DZGCQCFKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385F[C@@H]1CCN(C1)c2nccc(n2)[C@H]3CCCN(C3)C(=O)c4c[nH]c(c4)C#N
OpenEye OEToolkits 2.0.7c1cnc(nc1C2CCCN(C2)C(=O)c3cc([nH]c3)C#N)N4CCC(C4)F
CACTVS 3.385F[CH]1CCN(C1)c2nccc(n2)[CH]3CCCN(C3)C(=O)c4c[nH]c(c4)C#N
OpenEye OEToolkits 2.0.7c1cnc(nc1[C@H]2CCCN(C2)C(=O)c3cc([nH]c3)C#N)N4CC[C@H](C4)F
Name:4-[(3~{S})-3-[2-[(3~{R})-3-fluoranylpyrrolidin-1-yl]pyrimidin-4-yl]piperidin-1-yl]carbonyl-1~{H}-pyrrole-2-carbonitrile
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).