GPB

N-[4-[2-(2-AMINO-4-METHYL-7H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYL]GLUTAMIC ACID

Created:	2000-05-18
Last modified:	2011-06-04

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1 entries where GPB is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	1
Bond Count	56
Aromatic Bond Count	16

2D diagram of GPB

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Chemical Component Summary
Name	N-[4-[2-(2-AMINO-4-METHYL-7H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYL]GLUTAMIC ACID
Systematic Name (OpenEye OEToolkits)	(2S)-2-[[4-[2-(2-amino-4-methyl-7H-pyrrolo[4,5-e]pyrimidin-5-yl)ethyl]phenyl]carbonylamino]pentanedioic acid
Formula	C₂₁ H₂₃ N₅ O₅
Molecular Weight	425.438
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(NC(=O)c1ccc(cc1)CCc3c2c(nc(nc2nc3)N)C)CCC(=O)O
SMILES	CACTVS	3.341	Cc1nc(N)nc2[nH]cc(CCc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)c12
SMILES	OpenEye OEToolkits	1.5.0	Cc1c2c(c[nH]c2nc(n1)N)CCc3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O
Canonical SMILES	CACTVS	3.341	Cc1nc(N)nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c12
Canonical SMILES	OpenEye OEToolkits	1.5.0	Cc1c2c(c[nH]c2nc(n1)N)CCc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI	InChI	1.03	InChI=1S/C21H23N5O5/c1-11-17-14(10-23-18(17)26-21(22)24-11)7-4-12-2-5-13(6-3-12)19(29)25-15(20(30)31)8-9-16(27)28/h2-3,5-6,10,15H,4,7-9H2,1H3,(H,25,29)(H,27,28)(H,30,31)(H3,22,23,24,26)/t15-/m0/s1
InChIKey	InChI	1.03	FICRNCFTTZHHPO-HNNXBMFYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL439973
PubChem	445207, 5288461
ChEMBL	CHEMBL439973

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.