SEQ2FUN

BioLiP

PDB CCD ID: YKH
Number of entries in BioLiP: 1
Chemical formula: C24 H26 N4 O6
InChI: InChI=1S/C24H26N4O6/c1-12(28-11-24(34-23(28)32)7-13(8-24)9-25)15-4-3-5-16-18(20(22(30)31)27-19(15)16)14-6-17(29)21(33-2)26-10-14/h3-6,10,12-13,27,29H,7-9,11,25H2,1-2H3,(H,30,31)/t12-,13-,24-/m0/s1
InChIKey: QWLRMDNLVJGYPL-ORPWPGRKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ncc(cc1O)c2c([nH]c3c(cccc23)[CH](C)N4C[C]5(C[CH](CN)C5)OC4=O)C(O)=O
CACTVS 3.385COc1ncc(cc1O)c2c([nH]c3c(cccc23)[C@H](C)N4C[C@]5(C[C@@H](CN)C5)OC4=O)C(O)=O
OpenEye OEToolkits 2.0.7CC(c1cccc2c1[nH]c(c2c3cc(c(nc3)OC)O)C(=O)O)N4CC5(CC(C5)CN)OC4=O
OpenEye OEToolkits 2.0.7C[C@@H](c1cccc2c1[nH]c(c2c3cc(c(nc3)OC)O)C(=O)O)N4CC5(CC(C5)CN)OC4=O
Name:7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(6-methoxy-5-oxidanyl-pyridin-3-yl)-1~{H}-indole-2-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).