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BioLiP

PDB CCD ID: UWC
Number of entries in BioLiP: 1
Chemical formula: C27 H32 N8 O5
InChI: InChI=1S/C27H32N8O5/c1-3-34-23-22(25(37)32-27(34)39)35(21(31-23)12-18-15-33-10-5-4-9-20(33)30-18)14-16-7-6-8-17(11-16)24(36)29-13-19(28)26(38)40-2/h6-8,11,15,19H,3-5,9-10,12-14,28H2,1-2H3,(H,29,36)(H,32,37,39)/t19-/m0/s1
InChIKey: OQKHEXPFNSCIHH-IBGZPJMESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN1C(=O)NC(=O)c2n(Cc3cccc(c3)C(=O)NC[C@H](N)C(=O)OC)c(Cc4cn5CCCCc5n4)nc12
OpenEye OEToolkits 2.0.7CCN1c2c(n(c(n2)Cc3cn4c(n3)CCCC4)Cc5cccc(c5)C(=O)NCC(C(=O)OC)N)C(=O)NC1=O
CACTVS 3.385CCN1C(=O)NC(=O)c2n(Cc3cccc(c3)C(=O)NC[CH](N)C(=O)OC)c(Cc4cn5CCCCc5n4)nc12
OpenEye OEToolkits 2.0.7CCN1c2c(n(c(n2)Cc3cn4c(n3)CCCC4)Cc5cccc(c5)C(=O)NC[C@@H](C(=O)OC)N)C(=O)NC1=O
Name:methyl (2~{S})-2-azanyl-3-[[3-[[3-ethyl-2,6-bis(oxidanylidene)-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purin-7-yl]methyl]phenyl]carbonylamino]propanoate
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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