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BioLiP

PDB CCD ID: JB7
Number of entries in BioLiP: 1
Chemical formula: C21 H28 Br N3 O8
InChI: InChI=1S/C21H28BrN3O8/c1-13(26)25(12-14-5-7-15(22)8-6-14)11-3-2-4-16(19(29)30)23-21(33)24-17(20(31)32)9-10-18(27)28/h5-8,16-17H,2-4,9-12H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H2,23,24,33)/t16-,17-/m0/s1
InChIKey: ARLQMQGVVFXZCW-IRXDYDNUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)N(CCCC[CH](NC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O)Cc1ccc(Br)cc1
CACTVS 3.385CC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)Cc1ccc(Br)cc1
ACDLabs 12.01Brc1ccc(cc1)CN(C(=O)C)CCCCC(C(=O)O)NC(=O)NC(C(=O)O)CCC(=O)O
OpenEye OEToolkits 1.7.6CC(=O)N(CCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O)Cc1ccc(cc1)Br
OpenEye OEToolkits 1.7.6CC(=O)N(CCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)Cc1ccc(cc1)Br
Name:N-({(1S)-5-[acetyl(4-bromobenzyl)amino]-1-carboxypentyl}carbamoyl)-L-glutamic acid;
(S)-2-(3-((S)-5-(N-(4-bromobenzyl)acetamido)-1-carboxypentyl)ureido)pentanedioic acid
ChEMBL: CHEMBL3309678
ZINC: ZINC000098209039
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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