ISDA: 7JX1

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: VLA

IUPAC Name: N-(4-{[(2,4-diamino-7,8-dihydropyrido[3,2-d]pyrimidin-6-yl)methyl]amino}benzene-1-carbonyl)-L-glutamic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(NCC2=Nc3cncnc3CC2)cc1

InChI: InChI=1S/C14H14N4/c1-2-4-11(5-3-1)16-8-12-6-7-13-14(18-12)9-15-10-17-13/h1-5,9-10,16H,6-8H2

InChI Key: RTGNWJBFGZFDMT-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H23 N7 O5

Molecular weight: 441.441

Hydrogen Bond Acceptor: 11

Hydrogen Bond Donor: 6

Rotatable Bonds: 11

Heavy Atoms: 32

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-(4-{[(2,4-diamino-7,8-dihydropyrido[3,2-d]pyrimidin-6-yl)methyl]amino}benzene-1-carbonyl)-L-glutamic acid
OpenEye OEToolkits	2.0.7	(2~{S})-2-[[4-[[2,4-bis(azanyl)-7,8-dihydropyrido[3,2-d]pyrimidin-6-yl]methylamino]phenyl]carbonylamino]pentanedioic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(=O)(c3ccc(NCC=2CCc1c(c(nc(N)n1)N)N=2)cc3)NC(CCC(O)=O)C(=O)O
InChI	InChI	1.03	InChI=1S/C20H23N7O5/c21-17-16-13(26-20(22)27-17)6-5-12(24-16)9-23-11-3-1-10(2-4-11)18(30)25-14(19(31)32)7-8-15(28)29/h1-4,14,23H,5-9H2,(H,25,30)(H,28,29)(H,31,32)(H4,21,22,26,27)/t14-/m0/s1
InChIKey	InChI	1.03	QECVBNUHIUCZFO-AWEZNQCLSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1nc(N)c2N=C(CCc2n1)CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O
SMILES	CACTVS	3.385	Nc1nc(N)c2N=C(CCc2n1)CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=Nc3c(nc(nc3N)N)CC2
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=Nc3c(nc(nc3N)N)CC2

Chemical Database Mapping

Database	Reference ID
PubChem	155923772