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BioLiP

PDB CCD ID: 89X
Number of entries in BioLiP: 1
Chemical formula: C22 H28 N4 O4
InChI: InChI=1S/C22H28N4O4/c1-15(2)13-18(24-22(29)23-14-16-9-5-3-6-10-16)20(27)25-19(21(28)26-30)17-11-7-4-8-12-17/h3-12,15,18-19,30H,13-14H2,1-2H3,(H,25,27)(H,26,28)(H2,23,24,29)/t18-,19+/m0/s1
InChIKey: HNVHIABPJCVMFJ-RBUKOAKNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)C[C@@H](C(=O)N[C@H](c1ccccc1)C(=O)NO)NC(=O)NCc2ccccc2
OpenEye OEToolkits 2.0.6CC(C)CC(C(=O)NC(c1ccccc1)C(=O)NO)NC(=O)NCc2ccccc2
CACTVS 3.385CC(C)C[C@H](NC(=O)NCc1ccccc1)C(=O)N[C@@H](C(=O)NO)c2ccccc2
CACTVS 3.385CC(C)C[CH](NC(=O)NCc1ccccc1)C(=O)N[CH](C(=O)NO)c2ccccc2
Name:(2S)-4-methyl-N-[(1R)-2-(oxidanylamino)-2-oxidanylidene-1-phenyl-ethyl]-2-[(phenylmethyl)carbamoylamino]pentanamide
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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