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BioLiP

PDB CCD ID: KFR
Number of entries in BioLiP: 2
Chemical formula: C28 H36 N4 O7
InChI: InChI=1S/C28H36N4O7/c1-16(2)12-23(31-27(36)25(34)21(29)15-39-19-10-8-18(33)9-11-19)26(35)32-24(28(37)38-3)13-17-14-30-22-7-5-4-6-20(17)22/h4-11,14,16,21,23-25,30,33-34H,12-13,15,29H2,1-3H3,(H,31,36)(H,32,35)/t21-,23+,24+,25+/m1/s1
InChIKey: WXYVFLSKRTUFAE-VZVHPENPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)OC)NC(=O)C(C(COc3ccc(cc3)O)N)O
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)OC)NC(=O)[C@H]([C@@H](COc3ccc(cc3)O)N)O
CACTVS 3.385COC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)[CH](CC(C)C)NC(=O)[CH](O)[CH](N)COc3ccc(O)cc3
CACTVS 3.385COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)COc3ccc(O)cc3
Name:methyl (2S)-2-[[(2S)-2-[[(2S,3R)-3-azanyl-2-oxidanyl-4-(4-oxidanylphenoxy)butanoyl]amino]-4-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoate;
(2S-3R)-3-Amino-2-Hydroxybutyryl derivative
ChEMBL: CHEMBL5191661
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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