ISDA: 9XF9

A1EZW
MN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EZW

IUPAC Name: Cap-dependent endonuclease-IN-27

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1N[C@@H]2CCOc3ccccc3[C@@H](c3ccccc3)N2n2ccc(=O)cc21

InChI: InChI=1S/C22H19N3O3/c26-16-10-12-24-18(14-16)22(27)23-20-11-13-28-19-9-5-4-8-17(19)21(25(20)24)15-6-2-1-3-7-15/h1-10,12,14,20-21H,11,13H2,(H,23,27)/t20-,21+/m0/s1

InChI Key: ROKLJBSVEDRCEN-LEWJYISDSA-N

Physiochemical Descriptor:

Formula: C23 H19 F2 N3 O4

Molecular weight: 439.411

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 32

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C23H19F2N3O4/c1-26-19-8-10-32-18-12-16(25)15(24)11-14(18)20(13-5-3-2-4-6-13)28(19)27-9-7-17(29)22(30)21(27)23(26)31/h2-7,9,11-12,19-20,30H,8,10H2,1H3/t19-,20+/m0/s1
InChIKey	InChI	1.06	IYONRGIGIMDOIP-VQTJNVASSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1[C@@H]2CCOc3cc(F)c(F)cc3[C@H](N2N4C=CC(=O)C(=C4C1=O)O)c5ccccc5
SMILES	CACTVS	3.385	CN1[CH]2CCOc3cc(F)c(F)cc3[CH](N2N4C=CC(=O)C(=C4C1=O)O)c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1[C@@H]2CCOc3cc(c(cc3[C@H](N2N4C=CC(=O)C(=C4C1=O)O)c5ccccc5)F)F
SMILES	OpenEye OEToolkits	2.0.7	CN1C2CCOc3cc(c(cc3C(N2N4C=CC(=O)C(=C4C1=O)O)c5ccccc5)F)F

Chemical Database Mapping

Database	Reference ID
ChEMBL	CHEMBL5570012

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