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BioLiP

PDB CCD ID: 3LT
Number of entries in BioLiP: 1
Chemical formula: C19 H32 N4 O11
InChI: InChI=1S/C19H32N4O11/c1-7(17(30)23-10(16(20)29)4-5-12(26)27)21-18(31)8(2)33-15-13(22-9(3)25)19(32)34-11(6-24)14(15)28/h7-8,10-11,13-15,19,24,28,32H,4-6H2,1-3H3,(H2,20,29)(H,21,31)(H,22,25)(H,23,30)(H,26,27)/t7-,8+,10+,11+,13+,14+,15+,19+/m0/s1
InChIKey: BSOQXXWZTUDTEL-ZUYCGGNHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2C[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)N)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C
ACDLabs 12.01C1(OC(C(C(C1NC(=O)C)OC(C(NC(C)C(=O)NC(C(=O)N)CCC(=O)O)=O)C)O)CO)O
CACTVS 3.385C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(N)=O
OpenEye OEToolkits 1.9.2CC(C(=O)NC(CCC(=O)O)C(=O)N)NC(=O)C(C)OC1C(C(OC(C1O)CO)O)NC(=O)C
CACTVS 3.385C[CH](NC(=O)[CH](C)O[CH]1[CH](O)[CH](CO)O[CH](O)[CH]1NC(C)=O)C(=O)N[CH](CCC(O)=O)C(N)=O
Name:(4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-3,6-bis(oxidanyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-azanyl-5-oxidanylidene-pentanoic acid
ChEMBL: CHEMBL369794
ZINC: ZINC000025982261
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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