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BioLiP

PDB CCD ID: Z9A
Number of entries in BioLiP: 1
Chemical formula: C18 H24 Br N3 O5
InChI: InChI=1S/C18H24BrN3O5/c1-11(18(26)27-2)21-17(25)14(10-15(20)23)22-16(24)5-3-4-12-6-8-13(19)9-7-12/h6-9,11,14H,3-5,10H2,1-2H3,(H2,20,23)(H,21,25)(H,22,24)/t11-,14+/m0/s1
InChIKey: UMJYMQGCXBKOHD-SMDDNHRTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)[C@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)CCCc1ccc(Br)cc1
OpenEye OEToolkits 2.0.7C[C@@H](C(=O)OC)NC(=O)[C@@H](CC(=O)N)NC(=O)CCCc1ccc(cc1)Br
OpenEye OEToolkits 2.0.7CC(C(=O)OC)NC(=O)C(CC(=O)N)NC(=O)CCCc1ccc(cc1)Br
CACTVS 3.385COC(=O)[CH](C)NC(=O)[CH](CC(N)=O)NC(=O)CCCc1ccc(Br)cc1
ACDLabs 12.01Brc1ccc(CCCC(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)OC)cc1
Name:methyl N~2~-[4-(4-bromophenyl)butanoyl]-D-asparaginyl-L-alaninate
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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