SEQ2FUN

BioLiP

PDB CCD ID: QVX
Number of entries in BioLiP: 1
Chemical formula: C22 H19 N3 O4
InChI: InChI=1S/C22H19N3O4/c26-19-5-1-4-16-17(19)11-18(22(28)29)20(16)25-21(27)13-6-8-14(9-7-13)24-15-3-2-10-23-12-15/h1-10,12,18,20,24,26H,11H2,(H,25,27)(H,28,29)/t18-,20+/m0/s1
InChIKey: PYDRNAYFUJBXAX-AZUAARDMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc(cc3)Nc4cccnc4)C(=O)O
CACTVS 3.385OC(=O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3ccc(Nc4cccnc4)cc3
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)O)C[C@@H]([C@@H]2NC(=O)c3ccc(cc3)Nc4cccnc4)C(=O)O
ACDLabs 12.01O=C(O)C1Cc2c(cccc2O)C1NC(=O)c1ccc(cc1)Nc1cccnc1
CACTVS 3.385OC(=O)[C@H]1Cc2c(O)cccc2[C@H]1NC(=O)c3ccc(Nc4cccnc4)cc3
Name:(1S,2S)-4-hydroxy-1-{4-[(pyridin-3-yl)amino]benzamido}-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).