ISDA: 4OBV

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 3SO

IUPAC Name: {5-hydroxy-4-[(1E)-4-(1H-indol-3-yl)-3-oxobut-1-en-1-yl]-6-methylpyridin-3-yl}methyl dihydrogen phosphate

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(/C=C/c1ccncc1)Cc1c[nH]c2ccccc12

InChI: InChI=1S/C17H14N2O/c20-15(6-5-13-7-9-18-10-8-13)11-14-12-19-17-4-2-1-3-16(14)17/h1-10,12,19H,11H2/b6-5+

InChI Key: PHVRKGHGVJEZLD-AATRIKPKSA-N

Physiochemical Descriptor:

Formula: C19 H19 N2 O6 P

Molecular weight: 402.338

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 4

Rotatable Bonds: 11

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	{5-hydroxy-4-[(1E)-4-(1H-indol-3-yl)-3-oxobut-1-en-1-yl]-6-methylpyridin-3-yl}methyl dihydrogen phosphate
OpenEye OEToolkits	1.7.6	[4-[(E)-4-(1H-indol-3-yl)-3-oxidanylidene-but-1-enyl]-6-methyl-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(O)(O)OCc1cnc(c(O)c1\C=C\C(=O)Cc3c2ccccc2nc3)C
InChI	InChI	1.03	InChI=1S/C19H19N2O6P/c1-12-19(23)17(14(10-20-12)11-27-28(24,25)26)7-6-15(22)8-13-9-21-18-5-3-2-4-16(13)18/h2-7,9-10,21,23H,8,11H2,1H3,(H2,24,25,26)/b7-6+
InChIKey	InChI	1.03	UHCJSBYGRGJECF-VOTSOKGWSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ncc(CO[P](O)(O)=O)c(\C=C\C(=O)Cc2c[nH]c3ccccc23)c1O
SMILES	CACTVS	3.385	Cc1ncc(CO[P](O)(O)=O)c(C=CC(=O)Cc2c[nH]c3ccccc23)c1O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1c(c(c(cn1)COP(=O)(O)O)/C=C/C(=O)Cc2c[nH]c3c2cccc3)O
SMILES	OpenEye OEToolkits	1.7.6	Cc1c(c(c(cn1)COP(=O)(O)O)C=CC(=O)Cc2c[nH]c3c2cccc3)O

Chemical Database Mapping

Database	Reference ID
PubChem	86208093
ZINC	ZINC000223254841