ISDA: 9QD5

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I6A

IUPAC Name: 2-chloranyl-~{N}-[(~{R})-[1-(phenylmethyl)-1,2,3,4-tetrazol-5-yl]-pyridin-3-yl-methyl]-~{N}-(4-phenylphenyl)ethanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Cn2nnnc2[C@H](Nc2ccc(-c3ccccc3)cc2)c2cccnc2)cc1

InChI: InChI=1S/C26H22N6/c1-3-8-20(9-4-1)19-32-26(29-30-31-32)25(23-12-7-17-27-18-23)28-24-15-13-22(14-16-24)21-10-5-2-6-11-21/h1-18,25,28H,19H2/t25-/m1/s1

InChI Key: MKZYMIWGYJQGIM-RUZDIDTESA-N

Physiochemical Descriptor:

Formula: C28 H23 Cl N6 O

Molecular weight: 494.975

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 0

Rotatable Bonds: 8

Heavy Atoms: 36

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-chloranyl-~{N}-[(~{R})-[1-(phenylmethyl)-1,2,3,4-tetrazol-5-yl]-pyridin-3-yl-methyl]-~{N}-(4-phenylphenyl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C28H23ClN6O/c29-18-26(36)35(25-15-13-23(14-16-25)22-10-5-2-6-11-22)27(24-12-7-17-30-19-24)28-31-32-33-34(28)20-21-8-3-1-4-9-21/h1-17,19,27H,18,20H2/t27-/m1/s1
InChIKey	InChI	1.06	ZLBQFWMBLAXODT-HHHXNRCGSA-N
SMILES_CANONICAL	CACTVS	3.385	ClCC(=O)N([C@H](c1cccnc1)c2nnnn2Cc3ccccc3)c4ccc(cc4)c5ccccc5
SMILES	CACTVS	3.385	ClCC(=O)N([CH](c1cccnc1)c2nnnn2Cc3ccccc3)c4ccc(cc4)c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)Cn2c(nnn2)[C@@H](c3cccnc3)N(c4ccc(cc4)c5ccccc5)C(=O)CCl
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)Cn2c(nnn2)C(c3cccnc3)N(c4ccc(cc4)c5ccccc5)C(=O)CCl

Feedback Form