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BioLiP

PDB CCD ID: YMF
Number of entries in BioLiP: 1
Chemical formula: C21 H25 N5 O4
InChI: InChI=1S/C21H25N5O4/c1-11(7-22)6-14-10-26(21(29)30-14)12(2)15-4-3-5-16-17(13-8-23-24-9-13)19(20(27)28)25-18(15)16/h3-5,8-9,11-12,14,25H,6-7,10,22H2,1-2H3,(H,23,24)(H,27,28)/t11-,12+,14-/m1/s1
InChIKey: OJYBICGUZCKJGO-MBNYWOFBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(CC1CN(C(=O)O1)C(C)c2cccc3c2[nH]c(c3c4c[nH]nc4)C(=O)O)CN
CACTVS 3.385C[CH](CN)C[CH]1CN([CH](C)c2cccc3c2[nH]c(C(O)=O)c3c4c[nH]nc4)C(=O)O1
CACTVS 3.385C[C@@H](CN)C[C@@H]1CN([C@@H](C)c2cccc3c2[nH]c(C(O)=O)c3c4c[nH]nc4)C(=O)O1
OpenEye OEToolkits 2.0.7C[C@H](C[C@@H]1CN(C(=O)O1)[C@@H](C)c2cccc3c2[nH]c(c3c4c[nH]nc4)C(=O)O)CN
Name:7-[(1~{S})-1-[(5~{R})-5-[(2~{R})-3-azanyl-2-methyl-propyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-(1~{H}-pyrazol-4-yl)-1~{H}-indole-2-carboxylic 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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