SEQ2FUN

BioLiP

PDB CCD ID: LKT
Number of entries in BioLiP: 2
Chemical formula: C23 H19 Cl N8
InChI: InChI=1S/C23H19ClN8/c24-19-2-1-3-21(18(19)10-26)31-9-6-15(12-31)20(4-7-25)32-13-16(11-30-32)22-17-5-8-27-23(17)29-14-28-22/h1-3,5,8,11,13-15,20H,4,6,9,12H2,(H,27,28,29)/t15-,20-/m0/s1
InChIKey: BKUZTJNOISYCFG-YWZLYKJASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)Cl)C#N)N2CCC(C2)C(CC#N)n3cc(cn3)c4c5cc[nH]c5ncn4
CACTVS 3.385Clc1cccc(N2CC[C@@H](C2)[C@H](CC#N)n3cc(cn3)c4ncnc5[nH]ccc45)c1C#N
CACTVS 3.385Clc1cccc(N2CC[CH](C2)[CH](CC#N)n3cc(cn3)c4ncnc5[nH]ccc45)c1C#N
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)Cl)C#N)N2CC[C@@H](C2)[C@H](CC#N)n3cc(cn3)c4c5cc[nH]c5ncn4
Name:2-chloranyl-6-[(3~{S})-3-[(1~{S})-2-cyano-1-[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzenecarbonitrile
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).