ISDA: 1C3E

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: NHR

IUPAC Name: 2-{4-[2-(2-AMINO-4-HYDROXY-QUINAZOLIN-6-YL)-1-CARBOXY-ETHYL]-BENZOYLAMINO}-PENTANEDIOIC ACID

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CCc2ccc3ncncc3c2)cc1

InChI: InChI=1S/C16H14N2/c1-2-4-13(5-3-1)6-7-14-8-9-16-15(10-14)11-17-12-18-16/h1-5,8-12H,6-7H2

InChI Key: CTOFXELXVIQBCK-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C23 H22 N4 O8

Molecular weight: 482.443

Hydrogen Bond Acceptor: 11

Hydrogen Bond Donor: 6

Rotatable Bonds: 12

Heavy Atoms: 35

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	N-({4-[(1R)-2-(2-amino-4-hydroxyquinazolin-6-yl)-1-carboxyethyl]phenyl}carbonyl)-L-glutamic acid
OpenEye OEToolkits	1.5.0	(2S)-2-[[4-[(2R)-3-(2-amino-4-hydroxy-quinazolin-6-yl)-1-hydroxy-1-oxo-propan-2-yl]phenyl]carbonylamino]pentanedioic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(NC(=O)c1ccc(cc1)C(C(=O)O)Cc3cc2c(nc(nc2O)N)cc3)CCC(=O)O
SMILES_CANONICAL	CACTVS	3.341	Nc1nc(O)c2cc(C[C@@H](C(O)=O)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)ccc2n1
SMILES	CACTVS	3.341	Nc1nc(O)c2cc(C[CH](C(O)=O)c3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)ccc2n1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(ccc1[C@@H](Cc2ccc3c(c2)c(nc(n3)N)O)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1C(Cc2ccc3c(c2)c(nc(n3)N)O)C(=O)O)C(=O)NC(CCC(=O)O)C(=O)O
InChI	InChI	1.03	InChI=1S/C23H22N4O8/c24-23-26-16-6-1-11(10-15(16)20(31)27-23)9-14(21(32)33)12-2-4-13(5-3-12)19(30)25-17(22(34)35)7-8-18(28)29/h1-6,10,14,17H,7-9H2,(H,25,30)(H,28,29)(H,32,33)(H,34,35)(H3,24,26,27,31)/t14-,17+/m1/s1
InChIKey	InChI	1.03	DAOQLLQRJAXMGY-PBHICJAKSA-N

Chemical Database Mapping

Database	Reference ID
DrugBank	DB04264
PubChem	135460968