ISDA: 8A76

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: L82

IUPAC Name: (2~{S})-2-[bis(pyridin-2-ylmethyl)amino]-5-(3-phenyl-5-sulfanylidene-1~{H}-1,2,4-triazol-4-yl)pentanoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: S=c1[nH]nc(-c2ccccc2)n1CCCCN(Cc1ccccn1)Cc1ccccn1

InChI: InChI=1S/C24H26N6S/c31-24-28-27-23(20-10-2-1-3-11-20)30(24)17-9-8-16-29(18-21-12-4-6-14-25-21)19-22-13-5-7-15-26-22/h1-7,10-15H,8-9,16-19H2,(H,28,31)

InChI Key: IXBIFRINCSMSIS-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C25 H26 N6 O2 S

Molecular weight: 474.578

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 2

Rotatable Bonds: 11

Heavy Atoms: 34

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{S})-2-[bis(pyridin-2-ylmethyl)amino]-5-(3-phenyl-5-sulfanylidene-1~{H}-1,2,4-triazol-4-yl)pentanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C25H26N6O2S/c32-24(33)22(13-8-16-31-23(28-29-25(31)34)19-9-2-1-3-10-19)30(17-20-11-4-6-14-26-20)18-21-12-5-7-15-27-21/h1-7,9-12,14-15,22H,8,13,16-18H2,(H,29,34)(H,32,33)/t22-/m0/s1
InChIKey	InChI	1.06	DXFIRCHAKLZTEP-QFIPXVFZSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)[C@H](CCCN1C(=S)NN=C1c2ccccc2)N(Cc3ccccn3)Cc4ccccn4
SMILES	CACTVS	3.385	OC(=O)[CH](CCCN1C(=S)NN=C1c2ccccc2)N(Cc3ccccn3)Cc4ccccn4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C2=NNC(=S)N2CCC[C@@H](C(=O)O)N(Cc3ccccn3)Cc4ccccn4
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C2=NNC(=S)N2CCCC(C(=O)O)N(Cc3ccccn3)Cc4ccccn4

Chemical Database Mapping

Database	Reference ID
PubChem	166001309

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