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BioLiP

PDB CCD ID: 6JF
Number of entries in BioLiP: 1
Chemical formula: C26 H22 N4 O3
InChI: InChI=1S/C26H22N4O3/c1-15-24(17(3)33-29-15)20-12-23-25(28-13-20)21(18-7-9-19(10-8-18)26(31)32)14-30(23)16(2)22-6-4-5-11-27-22/h4-14,16H,1-3H3,(H,31,32)/t16-/m0/s1
InChIKey: AMSUHYUVOVCWTP-INIZCTEOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H](n1cc(c2ccc(cc2)C(O)=O)c3ncc(cc13)c4c(C)onc4C)c5ccccn5
CACTVS 3.385C[CH](n1cc(c2ccc(cc2)C(O)=O)c3ncc(cc13)c4c(C)onc4C)c5ccccn5
OpenEye OEToolkits 2.0.4Cc1c(c(on1)C)c2cc3c(c(cn3[C@@H](C)c4ccccn4)c5ccc(cc5)C(=O)O)nc2
ACDLabs 12.01c1(C)onc(C)c1c5cnc3c(n(C(c2ccccn2)C)cc3c4ccc(cc4)C(O)=O)c5
OpenEye OEToolkits 2.0.4Cc1c(c(on1)C)c2cc3c(c(cn3C(C)c4ccccn4)c5ccc(cc5)C(=O)O)nc2
Name:4-{6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-(pyridin-2-yl)ethyl]-1H-pyrrolo[3,2-b]pyridin-3-yl}benzoic acid
ChEMBL: CHEMBL4521078
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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