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BioLiP

PDB CCD ID: 1GI
Number of entries in BioLiP: 3
Chemical formula: C26 H22 Cl N5 O2 S
InChI: InChI=1S/C26H22ClN5O2S/c1-14(16-4-5-16)28-22-21-23(30-24(29-22)26(33)34)31-25(18-6-9-20-17(12-18)10-11-35-20)32(21)13-15-2-7-19(27)8-3-15/h2-3,6-12,14,16H,4-5,13H2,1H3,(H,33,34)(H,28,29,30)/t14-/m1/s1
InChIKey: VYDVBUHEXZQWED-CQSZACIVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H](Nc1nc(nc2nc(n(Cc3ccc(Cl)cc3)c12)c4ccc5sccc5c4)C(O)=O)C6CC6
OpenEye OEToolkits 2.0.7CC(C1CC1)Nc2c3c(nc(n3Cc4ccc(cc4)Cl)c5ccc6c(c5)ccs6)nc(n2)C(=O)O
OpenEye OEToolkits 2.0.7C[C@H](C1CC1)Nc2c3c(nc(n3Cc4ccc(cc4)Cl)c5ccc6c(c5)ccs6)nc(n2)C(=O)O
ACDLabs 12.01O=C(O)c1nc2nc(c3cc4ccsc4cc3)n(Cc3ccc(Cl)cc3)c2c(NC(C)C2CC2)n1
CACTVS 3.385C[CH](Nc1nc(nc2nc(n(Cc3ccc(Cl)cc3)c12)c4ccc5sccc5c4)C(O)=O)C6CC6
Name:8-(1-benzothiophen-5-yl)-7-[(4-chlorophenyl)methyl]-6-{[(1R)-1-cyclopropylethyl]amino}-7H-purine-2-carboxylic acid
ChEMBL: CHEMBL5084175
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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