SEQ2FUN

BioLiP

PDB CCD ID: RTU
Number of entries in BioLiP: 1
Chemical formula: C19 H16 N2 O4
InChI: InChI=1S/C19H16N2O4/c22-16-3-1-2-12-13(16)9-14(19(24)25)17(12)21-18(23)11-4-5-15-10(8-11)6-7-20-15/h1-8,14,17,20,22H,9H2,(H,21,23)(H,24,25)/t14-,17+/m1/s1
InChIKey: DEQJMLORKTWBPR-PBHICJAKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc4c(c3)cc[nH]4)C(=O)O
ACDLabs 12.01O=C(O)C1Cc2c(cccc2O)C1NC(=O)c1cc2cc[NH]c2cc1
CACTVS 3.385OC(=O)[C@@H]1Cc2c(O)cccc2[C@@H]1NC(=O)c3ccc4[nH]ccc4c3
CACTVS 3.385OC(=O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3ccc4[nH]ccc4c3
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)O)C[C@H]([C@H]2NC(=O)c3ccc4c(c3)cc[nH]4)C(=O)O
Name:(1R,2R)-4-hydroxy-1-[(1H-indole-5-carbonyl)amino]-2,3-dihydro-1H-indene-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).