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BioLiP

PDB CCD ID: QH2
Number of entries in BioLiP: 1
Chemical formula: C27 H23 N3 O6 S
InChI: InChI=1S/C27H23N3O6S/c31-25(32)17-29(37(35,36)21-12-5-2-6-13-21)19-10-7-11-20(14-19)30-26(24(16-28-30)27(33)34)23-15-22(23)18-8-3-1-4-9-18/h1-14,16,22-23H,15,17H2,(H,31,32)(H,33,34)/t22-,23+/m1/s1
InChIKey: IWAWWUSRLVMCRW-PKTZIBPZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2CC2c3c(cnn3c4cccc(c4)N(CC(=O)O)S(=O)(=O)c5ccccc5)C(=O)O
CACTVS 3.385OC(=O)CN(c1cccc(c1)n2ncc(C(O)=O)c2[CH]3C[CH]3c4ccccc4)[S](=O)(=O)c5ccccc5
CACTVS 3.385OC(=O)CN(c1cccc(c1)n2ncc(C(O)=O)c2[C@H]3C[C@@H]3c4ccccc4)[S](=O)(=O)c5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@H]2C[C@@H]2c3c(cnn3c4cccc(c4)N(CC(=O)O)S(=O)(=O)c5ccccc5)C(=O)O
Name:1-[3-[2-hydroxy-2-oxoethyl(phenylsulfonyl)amino]phenyl]-5-[(1~{S},2~{S})-2-phenylcyclopropyl]pyrazole-4-carboxylic acid
ChEMBL: CHEMBL4847104
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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