SEQ2FUN

BioLiP

PDB CCD ID: A1EEW
Number of entries in BioLiP: 1
Chemical formula: C36 H39 Cl2 F N8 O3
InChI: InChI=1S/C36H39Cl2FN8O3/c1-21(33-28(37)19-41-20-29(33)38)50-26-4-5-31-27(17-26)35(45-44-31)43-34-30(39)15-25(16-32(34)42-36(48)23(18-40)14-22-2-3-22)46-8-6-24(7-9-46)47-10-12-49-13-11-47/h4-5,15-17,19-24H,2-3,6-14H2,1H3,(H,42,48)(H2,43,44,45)/t21-,23+/m1/s1
InChIKey: CRSNSQWEEMLLEQ-GGAORHGYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(c1c(cncc1Cl)Cl)Oc2ccc3c(c2)c(n[nH]3)Nc4c(cc(cc4F)N5CCC(CC5)N6CCOCC6)NC(=O)C(CC7CC7)C#N
OpenEye OEToolkits 2.0.7C[C@H](c1c(cncc1Cl)Cl)Oc2ccc3c(c2)c(n[nH]3)Nc4c(cc(cc4F)N5CCC(CC5)N6CCOCC6)NC(=O)[C@@H](CC7CC7)C#N
CACTVS 3.385C[C@@H](Oc1ccc2[nH]nc(Nc3c(F)cc(cc3NC(=O)[C@@H](CC4CC4)C#N)N5CCC(CC5)N6CCOCC6)c2c1)c7c(Cl)cncc7Cl
CACTVS 3.385C[CH](Oc1ccc2[nH]nc(Nc3c(F)cc(cc3NC(=O)[CH](CC4CC4)C#N)N5CCC(CC5)N6CCOCC6)c2c1)c7c(Cl)cncc7Cl
Name:(2~{S})-~{N}-[2-[[5-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-1~{H}-indazol-3-yl]amino]-3-fluoranyl-5-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-2-cyano-3-cyclopropyl-propanamide
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).