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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

BioLiP

PDB CCD ID: QPX
Number of entries in BioLiP: 2
Chemical formula: C19 H17 N3 O5
InChI: InChI=1S/C19H17N3O5/c23-8-16-20-13-5-4-9(6-14(13)21-16)18(25)22-17-10-2-1-3-15(24)11(10)7-12(17)19(26)27/h1-6,12,17,23-24H,7-8H2,(H,20,21)(H,22,25)(H,26,27)/t12-,17+/m0/s1
InChIKey: CXHYRAPCOSLYMC-YVEFUNNKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc4c(c3)nc([nH]4)CO)C(=O)O
CACTVS 3.385OCc1[nH]c2ccc(cc2n1)C(=O)N[CH]3[CH](Cc4c(O)cccc34)C(O)=O
ACDLabs 12.01O=C(O)C1Cc2c(cccc2O)C1NC(=O)c1cc2nc(CO)[NH]c2cc1
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)O)C[C@@H]([C@@H]2NC(=O)c3ccc4c(c3)nc([nH]4)CO)C(=O)O
CACTVS 3.385OCc1[nH]c2ccc(cc2n1)C(=O)N[C@H]3[C@H](Cc4c(O)cccc34)C(O)=O
Name:(1S,2S)-4-hydroxy-1-{[2-(hydroxymethyl)-1H-benzimidazole-5-carbonyl]amino}-2,3-dihydro-1H-indene-2-carboxylic acid

Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).
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