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BioLiP Library

PDB CCD ID: YUU
Number of entries in BioLiP: 1
Chemical formula: C23 H28 N6 O4
InChI: InChI=1S/C23H28N6O4/c1-13(29-12-23(33-22(29)32)7-14(8-23)9-25)16-3-2-4-17-18(20(21(30)31)27-19(16)17)15-10-26-28(11-15)6-5-24/h2-4,10-11,13-14,27H,5-9,12,24-25H2,1H3,(H,30,31)/t13-,14-,23-/m0/s1
InChIKey: WNYMZZVVYNTADX-QIPPXTIRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H](c1cccc2c1[nH]c(c2c3cnn(c3)CCN)C(=O)O)N4CC5(CC(C5)CN)OC4=O
CACTVS 3.385C[CH](N1C[C]2(C[CH](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4c5cnn(CCN)c5
OpenEye OEToolkits 2.0.7CC(c1cccc2c1[nH]c(c2c3cnn(c3)CCN)C(=O)O)N4CC5(CC(C5)CN)OC4=O
CACTVS 3.385C[C@H](N1C[C@]2(C[C@@H](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4c5cnn(CCN)c5
Name:7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-[1-(2-azanylethyl)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)(download the PDF file).
  • 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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