SEQ2FUN

BioLiP

PDB CCD ID: A1IZP
Number of entries in BioLiP: 2
Chemical formula: C41 H41 N7 O4
InChI: InChI=1S/C41H41N7O4/c1-24-32(5-3-7-34(24)40-46-36-17-26(15-30(18-42)38(36)52-40)20-47-13-10-29(22-47)41(50)51)33-6-4-8-35(25(33)2)45-39-37-28(9-12-43-39)16-27(19-44-37)21-48-14-11-31(49)23-48/h3-9,12,15-19,29,31,42,49H,10-11,13-14,20-23H2,1-2H3,(H,43,45)(H,50,51)/b42-18+/t29-,31-/m1/s1
InChIKey: QEBUICJDDPRIEV-KXINHMPDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1c(Nc2nccc3cc(CN4CC[CH](O)C4)cnc23)cccc1c5cccc(c5C)c6oc7c(C=N)cc(CN8CC[CH](C8)C(O)=O)cc7n6
OpenEye OEToolkits 2.0.7Cc1c(cccc1c2nc3cc(cc(c3o2)C=N)CN4CCC(C4)C(=O)O)c5cccc(c5C)Nc6c7c(ccn6)cc(cn7)CN8CCC(C8)O
CACTVS 3.385Cc1c(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1c5cccc(c5C)c6oc7c(C=N)cc(CN8CC[C@H](C8)C(O)=O)cc7n6
OpenEye OEToolkits 2.0.7[H]/N=C/c1cc(cc2c1oc(n2)c3cccc(c3C)c4cccc(c4C)Nc5c6c(ccn5)cc(cn6)CN7CC[C@H](C7)O)CN8CC[C@H](C8)C(=O)O
Name:(3~{R})-1-[[7-(iminomethyl)-2-[2-methyl-3-[2-methyl-3-[[3-[[(3~{R})-3-oxidanylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
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).