ISDA: 32QS

A1KEC
PEG

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1KEC

IUPAC Name: ~{N}-[(3-chloranylpyridin-4-yl)methyl]-~{N}-[6-[2-[(9~{S})-7-(4-chlorophenyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]hexyl]-4-(4-fluoranyl-2-methylsulfanyl-phenyl)-2-methylsulfonyl-benzamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(C[C@@H]1N=C(c2ccccc2)c2ccsc2-n2cnnc21)NCCCCCCN(Cc1ccncc1)C(=O)c1ccc(-c2ccccc2)cc1

InChI: InChI=1S/C41H39N7O2S/c49-37(27-36-39-46-44-29-48(39)41-35(21-26-51-41)38(45-36)33-13-7-4-8-14-33)43-22-9-1-2-10-25-47(28-30-19-23-42-24-20-30)40(50)34-17-15-32(16-18-34)31-11-5-3-6-12-31/h3-8,11-21,23-24,26,29,36H,1-2,9-10,22,25,27-28H2,(H,43,49)/t36-/m0/s1

InChI Key: CSOJQPHFFBVLPU-BHVANESWSA-N

Physiochemical Descriptor:

Formula: C45 H44 Cl2 F N7 O4 S3

Molecular weight: 932.975

Hydrogen Bond Acceptor: 11

Hydrogen Bond Donor: 1

Rotatable Bonds: 20

Heavy Atoms: 62

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[(3-chloranylpyridin-4-yl)methyl]-~{N}-[6-[2-[(9~{S})-7-(4-chlorophenyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]hexyl]-4-(4-fluoranyl-2-methylsulfanyl-phenyl)-2-methylsulfonyl-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C45H44Cl2FN7O4S3/c1-27-28(2)61-45-41(27)42(29-9-12-32(46)13-10-29)52-37(43-53-51-26-55(43)45)23-40(56)50-18-7-5-6-8-20-54(25-31-17-19-49-24-36(31)47)44(57)35-15-11-30(21-39(35)62(4,58)59)34-16-14-33(48)22-38(34)60-3/h9-17,19,21-22,24,26,37H,5-8,18,20,23,25H2,1-4H3,(H,50,56)/t37-/m0/s1
InChIKey	InChI	1.06	KLJTXIVNWYUCCQ-QNGWXLTQSA-N
SMILES_CANONICAL	CACTVS	3.385	CSc1cc(F)ccc1c2ccc(C(=O)N(CCCCCCNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c5c(C)c(C)sc5n6cnnc36)Cc7ccncc7Cl)c(c2)[S](C)(=O)=O
SMILES	CACTVS	3.385	CSc1cc(F)ccc1c2ccc(C(=O)N(CCCCCCNC(=O)C[CH]3N=C(c4ccc(Cl)cc4)c5c(C)c(C)sc5n6cnnc36)Cc7ccncc7Cl)c(c2)[S](C)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(sc-2c1C(=N[C@H](c3n2cnn3)CC(=O)NCCCCCCN(Cc4ccncc4Cl)C(=O)c5ccc(cc5S(=O)(=O)C)c6ccc(cc6SC)F)c7ccc(cc7)Cl)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(sc-2c1C(=NC(c3n2cnn3)CC(=O)NCCCCCCN(Cc4ccncc4Cl)C(=O)c5ccc(cc5S(=O)(=O)C)c6ccc(cc6SC)F)c7ccc(cc7)Cl)C

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