XRR
Summary
Name: | N-{4-[3-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl}-L-glutamic acid |
Formula: | C19 H20 N4 O6 S2 |
Formal charge: | 0 |
Formula weight: | 464.515 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | N-{4-[3-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl}-L-glutamic acid |
OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[4-[3-(2-azanyl-4-oxidanylidene-3~{H}-thieno[2,3-d]pyrimidin-6-yl)propyl]thiophen-2-yl]carbonylamino]pentanedioic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(O)C(CCC(=O)O)NC(=O)c1cc(cs1)CCCc1cc2C(=O)NC(N)=Nc2s1 |
InChI | InChI | 1.06 | InChI=1S/C19H20N4O6S2/c20-19-22-15(26)11-7-10(31-17(11)23-19)3-1-2-9-6-13(30-8-9)16(27)21-12(18(28)29)4-5-14(24)25/h6-8,12H,1-5H2,(H,21,27)(H,24,25)(H,28,29)(H3,20,22,23,26)/t12-/m0/s1 |
InChIKey | InChI | 1.06 | QXWUFUZJYLBZQF-LBPRGKRZSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | NC1=Nc2sc(CCCc3csc(c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2C(=O)N1 |
SMILES | CACTVS | 3.385 | NC1=Nc2sc(CCCc3csc(c3)C(=O)N[CH](CCC(O)=O)C(O)=O)cc2C(=O)N1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c(csc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)CCCc2cc3c(s2)N=C(NC3=O)N |
SMILES | OpenEye OEToolkits | 2.0.7 | c1c(csc1C(=O)NC(CCC(=O)O)C(=O)O)CCCc2cc3c(s2)N=C(NC3=O)N |