Chemical Components in the PDB

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V9V : Summary

Code

V9V

One-letter code

X

Molecule name

N-(5-{3-[(1S,7R,8R,9S)-4-amino-2-oxo-7lambda~4~-thia-3,5-diazatetracyclo[4.3.0.0~1,7~.0~7,9~]nona-3,5-dien-8-yl]propyl}thiophene-2-carbonyl)-L-glutamic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{5-[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-[[5-[3-(2-azanyl-4-oxidanylidene-3~{H}-thieno[2,3-d]pyrimidin-6-yl)propyl]thiophen-2-yl]carbonylamino]pentanedioic acid

Formula

C19 H20 N4 O6 S2

Formal charge

0

Molecular weight

464.515 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c21C(NC(=Nc1sc(c2)CCCc3ccc(C(NC(CCC(=O)O)C(=O)O)=O)s3)N)=O
SMILES CACTVS 3.385 NC1=Nc2sc(CCCc3sc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)cc2C(=O)N1
SMILES OpenEye OEToolkits 2.0.7 c1cc(sc1CCCc2cc3c(s2)N=C(NC3=O)N)C(=O)NC(CCC(=O)O)C(=O)O
Canonical SMILES CACTVS 3.385 NC1=Nc2sc(CCCc3sc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2C(=O)N1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(sc1CCCc2cc3c(s2)N=C(NC3=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C19H20N4O6S2/c20-19-22-15(26)11-8-10(31-17(11)23-19)3-1-2-9-4-6-13(30-9)16(27)21-12(18(28)29)5-7-14(24)25/h4,6,8,12H,1-3,5,7H2,(H,21,27)(H,24,25)(H,28,29)(H3,20,22,23,26)/t12-/m0/s1

IUPAC InChI key

VCNJYHGDMDELAI-LBPRGKRZSA-N
V9V

wwPDB Information

Atom count

51 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-07-21

Last modified at

2021-03-26

Status

Released

Obsoleted

Not Assigned