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BioLiP

PDB CCD ID: RRF
Number of entries in BioLiP: 1
Chemical formula: C18 H15 N3 O4
InChI: InChI=1S/C18H15N3O4/c22-15-3-1-2-10-11(15)7-12(18(24)25)16(10)21-17(23)9-4-5-13-14(6-9)20-8-19-13/h1-6,8,12,16,22H,7H2,(H,19,20)(H,21,23)(H,24,25)/t12-,16+/m1/s1
InChIKey: KTTMBKKRQWCTBJ-WBMJQRKESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc4c(c3)nc[nH]4)C(=O)O
CACTVS 3.385OC(=O)[C@@H]1Cc2c(O)cccc2[C@@H]1NC(=O)c3ccc4[nH]cnc4c3
ACDLabs 12.01O=C(O)C1Cc2c(cccc2O)C1NC(=O)c1cc2nc[NH]c2cc1
CACTVS 3.385OC(=O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3ccc4[nH]cnc4c3
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)O)C[C@H]([C@H]2NC(=O)c3ccc4c(c3)nc[nH]4)C(=O)O
Name:(1R,2R)-1-[(1H-benzimidazole-5-carbonyl)amino]-4-hydroxy-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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