ZV1

N-{4-[5-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)pentyl]-2-fluorobenzoyl}-D-glutamic acid

Created:	2023-04-05
Last modified:	2024-03-20

Find Related PDB Entry
1 entries where ZV1 is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	61
Chiral Atom Count	1
Bond Count	63
Aromatic Bond Count	11

2D diagram of ZV1

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	N-{4-[5-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)pentyl]-2-fluorobenzoyl}-D-glutamic acid
Systematic Name (OpenEye OEToolkits)	(2~{R})-2-[[4-[5-(2-azanyl-4-oxidanylidene-3~{H}-pyrrolo[3,2-d]pyrimidin-5-yl)pentyl]-2-fluoranyl-phenyl]carbonylamino]pentanedioic acid
Formula	C₂₃ H₂₆ F N₅ O₆
Molecular Weight	487.481
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(CCC(=O)O)NC(=O)c1ccc(cc1F)CCCCCn1ccc2N=C(N)NC(=O)c21
SMILES	CACTVS	3.385	NC1=Nc2ccn(CCCCCc3ccc(c(F)c3)C(=O)N[CH](CCC(O)=O)C(O)=O)c2C(=O)N1
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1CCCCCn2ccc3c2C(=O)NC(=N3)N)F)C(=O)NC(CCC(=O)O)C(=O)O
Canonical SMILES	CACTVS	3.385	NC1=Nc2ccn(CCCCCc3ccc(c(F)c3)C(=O)N[C@H](CCC(O)=O)C(O)=O)c2C(=O)N1
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1CCCCCn2ccc3c2C(=O)NC(=N3)N)F)C(=O)N[C@H](CCC(=O)O)C(=O)O
InChI	InChI	1.06	InChI=1S/C23H26FN5O6/c24-15-12-13(5-6-14(15)20(32)26-17(22(34)35)7-8-18(30)31)4-2-1-3-10-29-11-9-16-19(29)21(33)28-23(25)27-16/h5-6,9,11-12,17H,1-4,7-8,10H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t17-/m1/s1
InChIKey	InChI	1.06	SPSKTOLBULFCQW-QGZVFWFLSA-N

Related Resource References

Resource Name	Reference
PubChem	170995098

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.