ISDA: 5J6A

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: P46

IUPAC Name: (3S)-3-amino-4-[4-({2-[(2,4-dihydroxyphenyl)sulfonyl]-2H-isoindol-5-yl}amino)piperidin-1-yl]-4-oxobutanamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=S(=O)(c1ccccc1)n1cc2ccc(NC3CCNCC3)cc2c1

InChI: InChI=1S/C19H21N3O2S/c23-25(24,19-4-2-1-3-5-19)22-13-15-6-7-18(12-16(15)14-22)21-17-8-10-20-11-9-17/h1-7,12-14,17,20-21H,8-11H2

InChI Key: OOOFEYLEVFFPAH-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C23 H27 N5 O6 S

Molecular weight: 501.555

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 5

Rotatable Bonds: 10

Heavy Atoms: 35

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(3S)-3-amino-4-[4-({2-[(2,4-dihydroxyphenyl)sulfonyl]-2H-isoindol-5-yl}amino)piperidin-1-yl]-4-oxobutanamide
OpenEye OEToolkits	2.0.4	(3~{S})-3-azanyl-4-[4-[[2-[2,4-bis(oxidanyl)phenyl]sulfonylisoindol-5-yl]amino]piperidin-1-yl]-4-oxidanylidene-butanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(cc(c(cc1)S(=O)(=O)n3cc2cc(ccc2c3)NC4CCN(C(C(CC(=O)N)N)=O)CC4)O)O
InChI	InChI	1.03	InChI=1S/C23H27N5O6S/c24-19(11-22(25)31)23(32)27-7-5-16(6-8-27)26-17-2-1-14-12-28(13-15(14)9-17)35(33,34)21-4-3-18(29)10-20(21)30/h1-4,9-10,12-13,16,19,26,29-30H,5-8,11,24H2,(H2,25,31)/t19-/m0/s1
InChIKey	InChI	1.03	HAMJZOUVHDEUSM-IBGZPJMESA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@@H](CC(N)=O)C(=O)N1CCC(CC1)Nc2ccc3cn(cc3c2)[S](=O)(=O)c4ccc(O)cc4O
SMILES	CACTVS	3.385	N[CH](CC(N)=O)C(=O)N1CCC(CC1)Nc2ccc3cn(cc3c2)[S](=O)(=O)c4ccc(O)cc4O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	c1cc2cn(cc2cc1NC3CCN(CC3)C(=O)[C@H](CC(=O)N)N)S(=O)(=O)c4ccc(cc4O)O
SMILES	OpenEye OEToolkits	2.0.4	c1cc2cn(cc2cc1NC3CCN(CC3)C(=O)C(CC(=O)N)N)S(=O)(=O)c4ccc(cc4O)O

Chemical Database Mapping

Database	Reference ID
PubChem	124037106
ZINC	ZINC000584905678