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BioLiP

PDB CCD ID: 56O
Number of entries in BioLiP: 2
Chemical formula: C30 H32 Cl N5 O10
InChI: InChI=1S/C30H32ClN5O10/c31-20-3-1-2-18(12-20)16-4-6-17(7-5-16)24-15-21(46-36-24)13-19(14-25(37)35-45)29(43)34-23(9-11-27(40)41)30(44)33-22(28(32)42)8-10-26(38)39/h1-7,12,15,19,22-23,45H,8-11,13-14H2,(H2,32,42)(H,33,44)(H,34,43)(H,35,37)(H,38,39)(H,40,41)/t19-,22+,23+/m1/s1
InChIKey: VBMQORMYXJZHKU-OIBXWCBGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(cc(c1)Cl)c2ccc(cc2)c3cc(on3)CC(CC(=O)NO)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N
ACDLabs 12.01c2cc(c1cc(CC(C(NC(C(NC(CCC(O)=O)C(=O)N)=O)CCC(O)=O)=O)CC(NO)=O)on1)ccc2c3cccc(c3)Cl
OpenEye OEToolkits 1.9.2c1cc(cc(c1)Cl)c2ccc(cc2)c3cc(on3)C[C@H](CC(=O)NO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N
CACTVS 3.385NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CC(=O)NO)Cc1onc(c1)c2ccc(cc2)c3cccc(Cl)c3
CACTVS 3.385NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](CC(=O)NO)Cc1onc(c1)c2ccc(cc2)c3cccc(Cl)c3
Name:N-[(2R)-2-{[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}-4-(hydroxyamino)-4-oxobutanoyl]-L-alpha-glutamyl-L-alpha-glutamine
ChEMBL: CHEMBL4096462
ZINC: ZINC000584905166
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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