ISDA: 2XEI

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: ARK

IUPAC Name: N-({(1S)-1-carboxy-5-[4-({2-[2-(2,4-dinitroanilino)ethoxy]ethoxy}methyl)-1H-1,2,3-triazol-1-yl]pentyl}carbamoyl)-L-glutamic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(NCCOCCOCc2c[nH]nn2)cc1

InChI: InChI=1S/C13H18N4O2/c1-2-4-12(5-3-1)14-6-7-18-8-9-19-11-13-10-15-17-16-13/h1-5,10,14H,6-9,11H2,(H,15,16,17)

InChI Key: NDVCUNFLQPWLRW-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C25 H34 N8 O13

Molecular weight: 654.583

Hydrogen Bond Acceptor: 17

Hydrogen Bond Donor: 6

Rotatable Bonds: 23

Heavy Atoms: 46

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-({(1S)-1-carboxy-5-[4-({2-[2-(2,4-dinitroanilino)ethoxy]ethoxy}methyl)-1H-1,2,3-triazol-1-yl]pentyl}carbamoyl)-L-glutamic acid
OpenEye OEToolkits	3.1.0.0	(2~{S})-2-[[(2~{S})-6-[4-[2-[2-[(2,4-dinitrophenyl)amino]ethoxy]ethoxymethyl]-1,2,3-triazol-1-yl]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]carbamoylamino]pentanedioic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(O)C(CCC(=O)O)NC(=O)NC(CCCCn1cc(nn1)COCCOCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(=O)O
InChI	InChI	1.06	InChI=1S/C25H34N8O13/c34-22(35)7-6-20(24(38)39)28-25(40)27-19(23(36)37)3-1-2-9-31-14-16(29-30-31)15-46-12-11-45-10-8-26-18-5-4-17(32(41)42)13-21(18)33(43)44/h4-5,13-14,19-20,26H,1-3,6-12,15H2,(H,34,35)(H,36,37)(H,38,39)(H2,27,28,40)/t19-,20-/m0/s1
InChIKey	InChI	1.06	OQIINLUFBJKBAR-PMACEKPBSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCn1cc(COCCOCCNc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)nn1)C(O)=O)C(O)=O
SMILES	CACTVS	3.385	OC(=O)CC[CH](NC(=O)N[CH](CCCCn1cc(COCCOCCNc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)nn1)C(O)=O)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])NCCOCCOCc2cn(nn2)CCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])NCCOCCOCc2cn(nn2)CCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O

Chemical Database Mapping