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BioLiP

PDB CCD ID: Y3C
Number of entries in BioLiP: 1
Chemical formula: C22 H23 N3 O5
InChI: InChI=1S/C22H23N3O5/c23-19(26)11-10-17(22(29)30)24-20(27)18(12-14-6-2-1-3-7-14)25-13-15-8-4-5-9-16(15)21(25)28/h1-9,17-18H,10-13H2,(H2,23,26)(H,24,27)(H,29,30)/t17-,18-/m0/s1
InChIKey: HSTLLKBRGCBKBS-ROUUACIJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)N2Cc3ccccc3C2=O)C(O)=O
CACTVS 3.385NC(=O)CC[CH](NC(=O)[CH](Cc1ccccc1)N2Cc3ccccc3C2=O)C(O)=O
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)O)N2Cc3ccccc3C2=O
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(C(=O)NC(CCC(=O)N)C(=O)O)N2Cc3ccccc3C2=O
Name:(2~{S})-5-azanyl-5-oxidanylidene-2-[[(2~{S})-2-(3-oxidanylidene-1~{H}-isoindol-2-yl)-3-phenyl-propanoyl]amino]pentanoic acid
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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