ISDA: 7MR8

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: ZNJ

IUPAC Name: N-{3-[(2-{3-fluoro-4-[(piperidin-4-yl)carbamoyl]anilino}-5-methylpyrimidin-4-yl)amino]-5-[(2-methylpropane-2-sulfonyl)amino]benzoyl}-L-glutamic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NC1CCNCC1)c1ccc(Nc2nccc(Nc3ccccc3)n2)cc1

InChI: InChI=1S/C22H24N6O/c29-21(26-19-10-13-23-14-11-19)16-6-8-18(9-7-16)27-22-24-15-12-20(28-22)25-17-4-2-1-3-5-17/h1-9,12,15,19,23H,10-11,13-14H2,(H,26,29)(H2,24,25,27,28)

InChI Key: LLNKVSGPJSLNLJ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C33 H41 F N8 O8 S

Molecular weight: 728.791

Hydrogen Bond Acceptor: 13

Hydrogen Bond Donor: 8

Rotatable Bonds: 15

Heavy Atoms: 51

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-{3-[(2-{3-fluoro-4-[(piperidin-4-yl)carbamoyl]anilino}-5-methylpyrimidin-4-yl)amino]-5-[(2-methylpropane-2-sulfonyl)amino]benzoyl}-L-glutamic acid
OpenEye OEToolkits	2.0.7	(2~{S})-2-[[3-(~{tert}-butylsulfonylamino)-5-[[2-[[3-fluoranyl-4-(piperidin-4-ylcarbamoyl)phenyl]amino]-5-methyl-pyrimidin-4-yl]amino]phenyl]carbonylamino]pentanedioic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC1CCNCC1)c1ccc(Nc2nc(Nc3cc(cc(NS(=O)(=O)C(C)(C)C)c3)C(=O)NC(CCC(=O)O)C(=O)O)c(C)cn2)cc1F
InChI	InChI	1.03	InChI=1S/C33H41FN8O8S/c1-18-17-36-32(39-21-5-6-24(25(34)16-21)30(46)38-20-9-11-35-12-10-20)41-28(18)37-22-13-19(14-23(15-22)42-51(49,50)33(2,3)4)29(45)40-26(31(47)48)7-8-27(43)44/h5-6,13-17,20,26,35,42H,7-12H2,1-4H3,(H,38,46)(H,40,45)(H,43,44)(H,47,48)(H2,36,37,39,41)/t26-/m0/s1
InChIKey	InChI	1.03	LRKZLSYOZLJAAM-SANMLTNESA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cnc(Nc2ccc(c(F)c2)C(=O)NC3CCNCC3)nc1Nc4cc(N[S](=O)(=O)C(C)(C)C)cc(c4)C(=O)N[C@@H](CCC(O)=O)C(O)=O
SMILES	CACTVS	3.385	Cc1cnc(Nc2ccc(c(F)c2)C(=O)NC3CCNCC3)nc1Nc4cc(N[S](=O)(=O)C(C)(C)C)cc(c4)C(=O)N[CH](CCC(O)=O)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cnc(nc1Nc2cc(cc(c2)NS(=O)(=O)C(C)(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)Nc3ccc(c(c3)F)C(=O)NC4CCNCC4
SMILES	OpenEye OEToolkits	2.0.7	Cc1cnc(nc1Nc2cc(cc(c2)NS(=O)(=O)C(C)(C)C)C(=O)NC(CCC(=O)O)C(=O)O)Nc3ccc(c(c3)F)C(=O)NC4CCNCC4

Chemical Database Mapping

Database	Reference ID
PubChem	163203929

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