SEQ2FUN

BioLiP

PDB CCD ID: YJZ
Number of entries in BioLiP: 1
Chemical formula: C24 H26 N4 O5
InChI: InChI=1S/C24H26N4O5/c1-13(28-12-24(33-23(28)31)9-14(10-24)11-25)16-4-3-5-17-19(21(22(29)30)27-20(16)17)15-6-7-26-18(8-15)32-2/h3-8,13-14,27H,9-12,25H2,1-2H3,(H,29,30)/t13-,14-,24-/m0/s1
InChIKey: HDJIGCDFVMJXHP-XACMVJRISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(c1cccc2c1[nH]c(c2c3ccnc(c3)OC)C(=O)O)N4CC5(CC(C5)CN)OC4=O
CACTVS 3.385COc1cc(ccn1)c2c([nH]c3c(cccc23)[CH](C)N4C[C]5(C[CH](CN)C5)OC4=O)C(O)=O
CACTVS 3.385COc1cc(ccn1)c2c([nH]c3c(cccc23)[C@H](C)N4C[C@@]5(C[C@H](CN)C5)OC4=O)C(O)=O
OpenEye OEToolkits 2.0.7C[C@@H](c1cccc2c1[nH]c(c2c3ccnc(c3)OC)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-(2-methoxypyridin-4-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).