Structure of PDB 6rkq Chain A Binding Site BS02 |
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| Ligand ID | K75 |
| InChI | InChI=1S/C13H14N6/c1-3-4-8-7-5-10-11(19-13(15-2)18-10)6-9(7)17-12(14)16-8/h5-6,8H,1-2H3,(H3,14,16,17)(H2,15,18,19)/t8-/m1/s1 |
| InChIKey | BBZKTHUVWQCRHC-MRVPVSSYSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | CNc1[nH]c2cc3N=C(N)N[C@H](C#CC)c3cc2n1 | | OpenEye OEToolkits 2.0.7 | CC#C[C@@H]1c2cc3c(cc2N=C(N1)N)[nH]c(n3)NC | | CACTVS 3.385 | CNc1[nH]c2cc3N=C(N)N[CH](C#CC)c3cc2n1 | | OpenEye OEToolkits 2.0.7 | CC#CC1c2cc3c(cc2N=C(N1)N)[nH]c(n3)NC |
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| Formula | C13 H14 N6 |
| Name | (8~{R})-~{N}2-methyl-8-prop-1-ynyl-7,8-dihydro-3~{H}-imidazo[4,5-g]quinazoline-2,6-diamine |
| ChEMBL | |
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| ZINC |
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| PDB chain | 6rkq Chain A Residue 402
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