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BioLiP Library

PDB CCD ID: 8H7
Number of entries in BioLiP: 7
Chemical formula: C34 H29 N3 O6
InChI: InChI=1S/C34H29N3O6/c1-20-26(24-10-4-3-5-11-24)12-7-13-29(20)37-32(39)27-15-25(18-36-31(21(2)38)34(41)42)30(16-28(27)33(37)40)43-19-23-9-6-8-22(14-23)17-35/h3-16,21,31,36,38H,18-19H2,1-2H3,(H,41,42)/t21-,31-/m0/s1
InChIKey: KFUYSOVWQASPQA-BGOLNKOXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](O)[CH](NCc1cc2C(=O)N(C(=O)c2cc1OCc3cccc(c3)C#N)c4cccc(c4C)c5ccccc5)C(O)=O
OpenEye OEToolkits 2.0.7Cc1c(cccc1N2C(=O)c3cc(c(cc3C2=O)OCc4cccc(c4)C#N)CNC(C(C)O)C(=O)O)c5ccccc5
CACTVS 3.385C[C@H](O)[C@H](NCc1cc2C(=O)N(C(=O)c2cc1OCc3cccc(c3)C#N)c4cccc(c4C)c5ccccc5)C(O)=O
OpenEye OEToolkits 2.0.7Cc1c(cccc1N2C(=O)c3cc(c(cc3C2=O)OCc4cccc(c4)C#N)CN[C@@H]([C@H](C)O)C(=O)O)c5ccccc5
Name:(2~{S},3~{S})-2-[[6-[(3-cyanophenyl)methoxy]-2-(2-methyl-3-phenyl-phenyl)-1,3-bis(oxidanylidene)isoindol-5-yl]methylamino]-3-oxidanyl-butanoic 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)(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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