SEQ2FUN

BioLiP

PDB CCD ID: YRC
Number of entries in BioLiP: 1
Chemical formula: C26 H26 N4 O5
InChI: InChI=1S/C26H26N4O5/c1-13(30-12-26(35-25(30)34)8-14(9-26)10-27)17-3-2-4-19-20(22(24(32)33)29-21(17)19)15-5-6-18-16(7-15)11-28-23(18)31/h2-7,13-14,29H,8-12,27H2,1H3,(H,28,31)(H,32,33)/t13-,14-,26-/m0/s1
InChIKey: KZULCUQDDHEBJP-SYMLIENRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](N1C[C]2(C[CH](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4c5ccc6C(=O)NCc6c5
OpenEye OEToolkits 2.0.7CC(c1cccc2c1[nH]c(c2c3ccc4c(c3)CNC4=O)C(=O)O)N5CC6(CC(C6)CN)OC5=O
OpenEye OEToolkits 2.0.7C[C@@H](c1cccc2c1[nH]c(c2c3ccc4c(c3)CNC4=O)C(=O)O)N5CC6(CC(C6)CN)OC5=O
CACTVS 3.385C[C@H](N1C[C@]2(C[C@@H](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4c5ccc6C(=O)NCc6c5
Name:7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(1-oxidanylidene-2,3-dihydroisoindol-5-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).