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BioLiP

PDB CCD ID: SR5
Number of entries in BioLiP: 1
Chemical formula: C27 H27 Cl N4 O5
InChI: InChI=1S/C27H27ClN4O5/c1-15(2)12-20(27(34)35)30-26(33)19-14-22(25-23(36-3)6-5-7-24(25)37-4)32(31-19)21-10-11-29-18-13-16(28)8-9-17(18)21/h5-11,13-15,20H,12H2,1-4H3,(H,30,33)(H,34,35)/t20-/m0/s1
InChIKey: ZQUSYVORYNBGLG-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cccc(OC)c1c2cc(nn2c3ccnc4cc(Cl)ccc34)C(=O)N[C@@H](CC(C)C)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)O)NC(=O)c1cc(n(n1)c2ccnc3c2ccc(c3)Cl)c4c(cccc4OC)OC
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)O)NC(=O)c1cc(n(n1)c2ccnc3c2ccc(c3)Cl)c4c(cccc4OC)OC
CACTVS 3.385COc1cccc(OC)c1c2cc(nn2c3ccnc4cc(Cl)ccc34)C(=O)N[CH](CC(C)C)C(O)=O
Name:(2~{S})-2-[[1-(7-chloranylquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazol-3-yl]carbonylamino]-4-methyl-pentanoic acid
ChEMBL: CHEMBL508044
ZINC: ZINC000040848549
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)(download the PDF file).
  • 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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