ISDA: 9O37

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1B7X

IUPAC Name: 5'-{[2-(benzylcarbamamido)ethyl](3-{[(4'-chloro[1,1'-biphenyl]-3-yl)methyl]amino}propyl)amino}-5'-deoxyadenosine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCCN(CCCNCc1cccc(-c2ccccc2)c1)C[C@@H]1CC[C@H](n2cnc3cncnc32)O1)NCc1ccccc1

InChI: InChI=1S/C36H42N8O2/c45-36(40-23-28-9-3-1-4-10-28)39-18-20-43(25-32-15-16-34(46-32)44-27-42-33-24-38-26-41-35(33)44)19-8-17-37-22-29-11-7-14-31(21-29)30-12-5-2-6-13-30/h1-7,9-14,21,24,26-27,32,34,37H,8,15-20,22-23,25H2,(H2,39,40,45)/t32-,34+/m0/s1

InChI Key: PXAONQWTWCTRBV-UZNNEEJFSA-N

Physiochemical Descriptor:

Formula: C36 H42 Cl N9 O4

Molecular weight: 700.230

Hydrogen Bond Acceptor: 11

Hydrogen Bond Donor: 6

Rotatable Bonds: 18

Heavy Atoms: 50

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	5'-{[2-(benzylcarbamamido)ethyl](3-{[(4'-chloro[1,1'-biphenyl]-3-yl)methyl]amino}propyl)amino}-5'-deoxyadenosine
OpenEye OEToolkits	3.1.0.0	1-[2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[[3-(4-chlorophenyl)phenyl]methylamino]propyl]amino]ethyl]-3-(phenylmethyl)urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Clc1ccc(cc1)c1cccc(c1)CNCCCN(CCNC(=O)NCc1ccccc1)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChI	InChI	1.06	InChI=1S/C36H42ClN9O4/c37-28-12-10-26(11-13-28)27-9-4-8-25(18-27)19-39-14-5-16-45(17-15-40-36(49)41-20-24-6-2-1-3-7-24)21-29-31(47)32(48)35(50-29)46-23-44-30-33(38)42-22-43-34(30)46/h1-4,6-13,18,22-23,29,31-32,35,39,47-48H,5,14-17,19-21H2,(H2,38,42,43)(H2,40,41,49)/t29-,31-,32-,35-/m1/s1
InChIKey	InChI	1.06	VKNSJRLPLDQVRH-QSYCCZFCSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN(CCCNCc4cccc(c4)c5ccc(Cl)cc5)CCNC(=O)NCc6ccccc6)[C@@H](O)[C@H]3O
SMILES	CACTVS	3.385	Nc1ncnc2n(cnc12)[CH]3O[CH](CN(CCCNCc4cccc(c4)c5ccc(Cl)cc5)CCNC(=O)NCc6ccccc6)[CH](O)[CH]3O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)CNC(=O)NCCN(CCCNCc2cccc(c2)c3ccc(cc3)Cl)C[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)CNC(=O)NCCN(CCCNCc2cccc(c2)c3ccc(cc3)Cl)CC4C(C(C(O4)n5cnc6c5ncnc6N)O)O

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