SEQ2FUN

BioLiP

PDB CCD ID: A1CKS
Number of entries in BioLiP: 4
Chemical formula: C27 H29 N9 O S
InChI: InChI=1S/C27H29N9OS/c1-15(2)31-22-9-23(24-7-6-20-8-17(10-28)11-30-36(20)24)29-12-21(22)26-33-34-27(38-26)35-13-18-4-5-19(14-35)25(18)32-16(3)37/h6-9,11-12,15,18-19,25H,4-5,13-14H2,1-3H3,(H,29,31)(H,32,37)/t18-,19+,25-
InChIKey: CZMZTZDQSIPONY-HBNMSFMJSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52CC(C)Nc1cc(ncc1c1nnc(s1)N1CC2CCC(C1)C2NC(C)=O)c1ccc2cc(C#N)cnn21
OpenEye OEToolkits 3.1.0.0CC(C)Nc1cc(ncc1c2nnc(s2)N3CC4CCC(C3)C4NC(=O)C)c5ccc6n5ncc(c6)C#N
OpenEye OEToolkits 3.1.0.0CC(C)Nc1cc(ncc1c2nnc(s2)N3C[C@H]4CC[C@@H](C3)C4NC(=O)C)c5ccc6n5ncc(c6)C#N
CACTVS 3.385CC(C)Nc1cc(ncc1c2sc(nn2)N3C[CH]4CC[CH](C3)[CH]4NC(C)=O)c5ccc6cc(cnn56)C#N
CACTVS 3.385CC(C)Nc1cc(ncc1c2sc(nn2)N3C[C@H]4CC[C@@H](C3)[C@@H]4NC(C)=O)c5ccc6cc(cnn56)C#N
Name:N-[(1R,5S,8R)-3-(5-{(6P)-6-[(8S)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-4-[(propan-2-yl)amino]pyridin-3-yl}-1,3,4-thiadiazol-2-yl)-3-azabicyclo[3.2.1]octan-8-yl]acetamide
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).