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BioLiP

PDB CCD ID: RUP
Number of entries in BioLiP: 1
Chemical formula: C29 H37 N5 O2
InChI: InChI=1S/C29H37N5O2/c30-26(31)24-8-4-7-20(14-24)15-25(27(35)32-10-9-19-5-2-1-3-6-19)33-28(36)34-29-16-21-11-22(17-29)13-23(12-21)18-29/h1-8,14,21-23,25H,9-13,15-18H2,(H3,30,31)(H,32,35)(H2,33,34,36)/t21-,22+,23-,25-,29-/m1/s1
InChIKey: QYKLXCYULDLMPX-ZEFMGYOLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCNC(=O)C(Cc2cccc(c2)C(=N)N)NC(=O)NC34CC5CC(C3)CC(C5)C4
CACTVS 3.341NC(=N)c1cccc(C[CH](NC(=O)NC23CC4CC(CC(C4)C2)C3)C(=O)NCCc5ccccc5)c1
CACTVS 3.341NC(=N)c1cccc(C[C@@H](NC(=O)NC23CC4CC(CC(C4)C2)C3)C(=O)NCCc5ccccc5)c1
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCNC(=O)[C@@H](Cc2cccc(c2)C(=N)N)NC(=O)NC34CC5CC(C3)CC(C5)C4
ACDLabs 10.04O=C(NCCc1ccccc1)C(NC(=O)NC23CC4CC(C2)CC(C3)C4)Cc5cc(C(=[N@H])N)ccc5
Name:(R)-2-(3-ADAMANTAN-1-YL-UREIDO)-3-(3-CARBAMIMIDOYL-PHENYL)-N-PHENETHYL-PROPIONAMIDE
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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