G3V Ligand Summary Page - RCSB PDB

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247,086Structures from the PDB archive 1,068,577Computed Structure Models (CSM)

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Data API G3V

N-(4-{[(2,4-diaminopteridin-6-yl)methyl](hydroxymethyl)amino}benzene-1-carbonyl)-L-glutamic acid

Created:	2018-05-04
Last modified:	2018-05-16

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2 entries where G3V is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	56
Chiral Atom Count	1
Bond Count	58
Aromatic Bond Count	17

Toggle HydrogenToggle Labels

Chemical Component Summary
Name	N-(4-{[(2,4-diaminopteridin-6-yl)methyl](hydroxymethyl)amino}benzene-1-carbonyl)-L-glutamic acid
Systematic Name (OpenEye OEToolkits)	(2~{S})-2-[[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-(hydroxymethyl)amino]phenyl]carbonylamino]pentanedioic acid
Formula	C20 H22 N8 O6
Molecular Weight	470.439
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(N)nc(c2c(n1)ncc(n2)CN(CO)c3ccc(cc3)C(NC(CCC(O)=O)C(O)=O)=O)N
SMILES	CACTVS	3.385	Nc1nc(N)c2nc(CN(CO)c3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)cnc2n1
SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)N(Cc2cnc3c(n2)c(nc(n3)N)N)CO
Canonical SMILES	CACTVS	3.385	Nc1nc(N)c2nc(CN(CO)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N(Cc2cnc3c(n2)c(nc(n3)N)N)CO
InChI	InChI	1.03	InChI=1S/C20H22N8O6/c21-16-15-17(27-20(22)26-16)23-7-11(24-15)8-28(9-29)12-3-1-10(2-4-12)18(32)25-13(19(33)34)5-6-14(30)31/h1-4,7,13,29H,5-6,8-9H2,(H,25,32)(H,30,31)(H,33,34)(H4,21,22,23,26,27)/t13-/m0/s1
InChIKey	InChI	1.03	KWWKVKGHDTULAH-ZDUSSCGKSA-N

Related Resource References

Resource Name	Reference
PubChem	137349387

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