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BioLiP

PDB CCD ID: 339
Number of entries in BioLiP: 1
Chemical formula: C29 H45 Br N10 O5 S
InChI: InChI=1S/C29H45BrN10O5S/c1-16(2)22(25(43)38-20(6-4-12-35-27(31)32)23(41)26-34-14-15-46-26)40-24(42)21(7-5-13-36-28(33)44)39-29(45)37-17(3)18-8-10-19(30)11-9-18/h8-11,14-17,20-22,27,35H,4-7,12-13,31-32H2,1-3H3,(H,38,43)(H,40,42)(H3,33,36,44)(H2,37,39,45)/t17-,20+,21+,22+/m1/s1
InChIKey: HWZOXFNZLMNLSU-MNAPGUCWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)NC(CCCNC(N)N)C(=O)c1nccs1)NC(=O)C(CCCNC(=O)N)NC(=O)NC(C)c2ccc(cc2)Br
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)N[C@@H](CCCNC(N)N)C(=O)c1nccs1)NC(=O)[C@H](CCCNC(=O)N)NC(=O)N[C@H](C)c2ccc(cc2)Br
CACTVS 3.341CC(C)[CH](NC(=O)[CH](CCCNC(N)=O)NC(=O)N[CH](C)c1ccc(Br)cc1)C(=O)N[CH](CCCNC(N)N)C(=O)c2sccn2
CACTVS 3.341CC(C)[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)N[C@H](C)c1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(N)N)C(=O)c2sccn2
ACDLabs 10.04O=C(c1nccs1)C(NC(=O)C(NC(=O)C(NC(=O)NC(c2ccc(Br)cc2)C)CCCNC(=O)N)C(C)C)CCCNC(N)N
Name:(S)-2-(3-((R)-1-(4-BROMOPHENYL)ETHYL)UREIDO)-N-((S)-1-((S)-5-GUANIDINO-1-OXO-1-(THIAZOL-2-YL)PENTAN-2-YLAMINO)-3-METHYL-1-OXOBUTAN-2-YL)-5-UREIDOPENTANAMIDE
ZINC: ZINC000058638450
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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