ISDA: 6DDW

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: G7D

IUPAC Name: N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}-2-hydroxybenzene-1-carbonyl)-L-glutamic acid

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1[nH]cnc2ncc(CNc3ccccc3)nc12

InChI: InChI=1S/C13H11N5O/c19-13-11-12(16-8-17-13)15-7-10(18-11)6-14-9-4-2-1-3-5-9/h1-5,7-8,14H,6H2,(H,15,16,17,19)

InChI Key: JKBXCYBRFWFQPJ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H19 N7 O7

Molecular weight: 457.397

Hydrogen Bond Acceptor: 12

Hydrogen Bond Donor: 7

Rotatable Bonds: 11

Heavy Atoms: 33

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}-2-hydroxybenzene-1-carbonyl)-L-glutamic acid
OpenEye OEToolkits	2.0.6	(2~{S})-2-[[4-[(2-azanyl-4-oxidanylidene-3~{H}-pteridin-6-yl)methylamino]-2-oxidanyl-phenyl]carbonylamino]pentanedioic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C2(c3nc(CNc1cc(c(C(NC(CCC(=O)O)C(O)=O)=O)cc1)O)cnc3N=C(N)N2)=O
InChI	InChI	1.03	InChI=1S/C19H19N7O7/c20-19-25-15-14(17(31)26-19)23-9(7-22-15)6-21-8-1-2-10(12(27)5-8)16(30)24-11(18(32)33)3-4-13(28)29/h1-2,5,7,11,21,27H,3-4,6H2,(H,24,30)(H,28,29)(H,32,33)(H3,20,22,25,26,31)/t11-/m0/s1
InChIKey	InChI	1.03	WEDDXRUKABMRIT-NSHDSACASA-N
SMILES_CANONICAL	CACTVS	3.385	NC1=Nc2ncc(CNc3ccc(c(O)c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)nc2C(=O)N1
SMILES	CACTVS	3.385	NC1=Nc2ncc(CNc3ccc(c(O)c3)C(=O)N[CH](CCC(O)=O)C(O)=O)nc2C(=O)N1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(c(cc1NCc2cnc3c(n2)C(=O)NC(=N3)N)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
SMILES	OpenEye OEToolkits	2.0.6	c1cc(c(cc1NCc2cnc3c(n2)C(=O)NC(=N3)N)O)C(=O)NC(CCC(=O)O)C(=O)O

Chemical Database Mapping

Database	Reference ID
PubChem	135567415