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BioLiP

PDB CCD ID: FGY
Number of entries in BioLiP: 6
Chemical formula: C27 H35 N5 O6
InChI: InChI=1S/C27H35N5O6/c1-17(23(34)28-15-18-8-6-5-7-9-18)30-26(37)21(14-22(33)29-16-27(2,3)4)31-24(35)19-10-12-20(13-11-19)25(36)32-38/h5-13,17,21,38H,14-16H2,1-4H3,(H,28,34)(H,29,33)(H,30,37)(H,31,35)(H,32,36)/t17-,21-/m0/s1
InChIKey: CMINWSPSBRREEO-UWJYYQICSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@@H](C(=O)NCc1ccccc1)NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)c2ccc(cc2)C(=O)NO
CACTVS 3.385C[CH](NC(=O)[CH](CC(=O)NCC(C)(C)C)NC(=O)c1ccc(cc1)C(=O)NO)C(=O)NCc2ccccc2
ACDLabs 12.01C(C(NC(C(CC(=O)NCC(C)(C)C)NC(c1ccc(C(=O)NO)cc1)=O)=O)C)(NCc2ccccc2)=O
OpenEye OEToolkits 2.0.6CC(C(=O)NCc1ccccc1)NC(=O)C(CC(=O)NCC(C)(C)C)NC(=O)c2ccc(cc2)C(=O)NO
CACTVS 3.385C[C@H](NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)c1ccc(cc1)C(=O)NO)C(=O)NCc2ccccc2
Name:N-(2,2-dimethylpropyl)-N~2~-[4-(hydroxycarbamoyl)benzene-1-carbonyl]-L-asparaginyl-N-benzyl-L-alaninamide
ChEMBL: CHEMBL4167623
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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