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BioLiP

PDB CCD ID: IWA
Number of entries in BioLiP: 1
Chemical formula: C25 H24 N8 O5 S
InChI: InChI=1S/C25H24N8O5S/c1-32-20-19(21(35)31-24(32)38)33(12-13-5-3-2-4-6-13)25(30-20)39-23-28-16-9-7-14(11-17(16)29-23)27-18(34)10-8-15(26)22(36)37/h2-7,9,11,15H,8,10,12,26H2,1H3,(H,27,34)(H,28,29)(H,36,37)(H,31,35,38)/t15-/m1/s1
InChIKey: XIOGIICTCSCBAE-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1c2c(n(c(n2)Sc3[nH]c4cc(ccc4n3)NC(=O)CCC(C(=O)O)N)Cc5ccccc5)C(=O)NC1=O
CACTVS 3.385CN1C(=O)NC(=O)c2n(Cc3ccccc3)c(Sc4[nH]c5cc(NC(=O)CC[CH](N)C(O)=O)ccc5n4)nc12
CACTVS 3.385CN1C(=O)NC(=O)c2n(Cc3ccccc3)c(Sc4[nH]c5cc(NC(=O)CC[C@@H](N)C(O)=O)ccc5n4)nc12
OpenEye OEToolkits 2.0.7CN1c2c(n(c(n2)Sc3[nH]c4cc(ccc4n3)NC(=O)CC[C@H](C(=O)O)N)Cc5ccccc5)C(=O)NC1=O
Name:(2R)-2-azanyl-5-[[2-[3-methyl-2,6-bis(oxidanylidene)-7-(phenylmethyl)purin-8-yl]sulfanyl-3H-benzimidazol-5-yl]amino]-5-oxidanylidene-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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