ISDA: 7KDR

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: J1L

IUPAC Name: 5'-{[(2R,4R)-1-{2-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)amino]ethyl}-2-carboxypiperidin-4-yl]sulfonyl}-5'-deoxyadenosine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCCN1CCC(S(=O)(=O)C[C@@H]2CC[C@H](n3cnc4cncnc43)O2)CC1)C1=Nc2c(nc[nH]c2=O)NC1

InChI: InChI=1S/C24H30N10O5S/c35-23(18-10-27-21-20(32-18)24(36)30-13-28-21)26-5-8-33-6-3-16(4-7-33)40(37,38)11-15-1-2-19(39-15)34-14-31-17-9-25-12-29-22(17)34/h9,12-16,19H,1-8,10-11H2,(H,26,35)(H2,27,28,30,36)/t15-,19+/m0/s1

InChI Key: VKGXWZWFJBGNLM-HNAYVOBHSA-N

Physiochemical Descriptor:

Formula: C27 H36 N12 O9 S

Molecular weight: 704.715

Hydrogen Bond Acceptor: 19

Hydrogen Bond Donor: 8

Rotatable Bonds: 15

Heavy Atoms: 49

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	5'-{[(2R,4R)-1-{2-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)amino]ethyl}-2-carboxypiperidin-4-yl]sulfonyl}-5'-deoxyadenosine
OpenEye OEToolkits	2.0.7	(2~{R},4~{R})-4-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfonyl]-1-[2-[(2-azanyl-7,7-dimethyl-4-oxidanylidene-3,8-dihydropteridin-6-yl)carbonylamino]ethyl]piperidine-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(O)(C4CC(S(CC1C(O)C(C(O1)n2cnc3c2ncnc3N)O)(=O)=O)CCN4CCNC(C=6C(C)(C)NC=5N=C(NC(C=5N=6)=O)N)=O)=O
InChI	InChI	1.03	InChI=1S/C27H36N12O9S/c1-27(2)18(34-15-20(37-27)35-26(29)36-22(15)42)23(43)30-4-6-38-5-3-11(7-12(38)25(44)45)49(46,47)8-13-16(40)17(41)24(48-13)39-10-33-14-19(28)31-9-32-21(14)39/h9-13,16-17,24,40-41H,3-8H2,1-2H3,(H,30,43)(H,44,45)(H2,28,31,32)(H4,29,35,36,37,42)/t11-,12-,13-,16-,17-,24-/m1/s1
InChIKey	InChI	1.03	LIEKVCRXNQELKW-NERDUYAPSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1(C)NC2=C(N=C1C(=O)NCCN3CC[C@H](C[C@@H]3C(O)=O)[S](=O)(=O)C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)C(=O)NC(=N2)N
SMILES	CACTVS	3.385	CC1(C)NC2=C(N=C1C(=O)NCCN3CC[CH](C[CH]3C(O)=O)[S](=O)(=O)C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)C(=O)NC(=N2)N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1(C(=NC2=C(N1)N=C(NC2=O)N)C(=O)NCCN3CC[C@H](C[C@@H]3C(=O)O)S(=O)(=O)C[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)C
SMILES	OpenEye OEToolkits	2.0.7	CC1(C(=NC2=C(N1)N=C(NC2=O)N)C(=O)NCCN3CCC(CC3C(=O)O)S(=O)(=O)CC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)C

Chemical Database Mapping

Database	Reference ID
PubChem	155289406

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