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BioLiP

PDB CCD ID: 8VS
Number of entries in BioLiP: 1
Chemical formula: C34 H39 Br N4 O4
InChI: InChI=1S/C34H39BrN4O4/c1-37-32(41)28(21-23-9-8-14-27(35)19-23)38-33(42)29(20-22-15-17-26(18-16-22)31(36)40)39-34(43)30(24-10-4-2-5-11-24)25-12-6-3-7-13-25/h2,4-5,8-11,14-19,25,28-30H,3,6-7,12-13,20-21H2,1H3,(H2,36,40)(H,37,41)(H,38,42)(H,39,43)/t28-,29-,30-/m0/s1
InChIKey: MZHSBVCCCRUZKX-DTXPUJKBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CNC(=O)C(Cc1cccc(c1)Br)NC(=O)C(Cc2ccc(cc2)C(=O)N)NC(=O)C(c3ccccc3)C4CCCCC4
CACTVS 3.385CNC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)[C@H](Cc2ccc(cc2)C(N)=O)NC(=O)[C@H](C3CCCCC3)c4ccccc4
CACTVS 3.385CNC(=O)[CH](Cc1cccc(Br)c1)NC(=O)[CH](Cc2ccc(cc2)C(N)=O)NC(=O)[CH](C3CCCCC3)c4ccccc4
ACDLabs 12.01N(C(C(c1ccccc1)C2CCCCC2)=O)C(C(=O)NC(C(=O)NC)Cc3cc(ccc3)Br)Cc4ccc(cc4)C(=O)N
OpenEye OEToolkits 2.0.6CNC(=O)[C@H](Cc1cccc(c1)Br)NC(=O)[C@H](Cc2ccc(cc2)C(=O)N)NC(=O)[C@@H](c3ccccc3)C4CCCCC4
Name:4-carbamoyl-N-[(2R)-2-cyclohexyl-2-phenylacetyl]-L-phenylalanyl-3-bromo-N-methyl-L-phenylalaninamide
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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