ISDA: 9YNQ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CYH

IUPAC Name: (1S)-1,4-anhydro-5-[(N-carbamimidoylglycyl-L-glutaminyl)amino]-5-deoxy-1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-D-ribitol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1[nH]cc([C@H]2CCCO2)c(=O)[nH]1

InChI: InChI=1S/C8H10N2O3/c11-7-5(4-9-8(12)10-7)6-2-1-3-13-6/h4,6H,1-3H2,(H2,9,10,11,12)/t6-/m1/s1

InChI Key: YRMMFKUTSWTZND-ZCFIWIBFSA-N

Physiochemical Descriptor:

Formula: C17 H26 N8 O8

Molecular weight: 470.437

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 10

Rotatable Bonds: 12

Heavy Atoms: 33

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(1S)-1,4-anhydro-5-[(N-carbamimidoylglycyl-L-glutaminyl)amino]-5-deoxy-1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-D-ribitol
OpenEye OEToolkits	3.1.0.0	(2~{S})-~{N}-[[(2~{R},3~{S},4~{R},5~{S})-5-[2,4-bis(oxidanylidene)-1~{H}-pyrimidin-5-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-2-(2-carbamimidamidoethanoylamino)pentanediamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(NCC1OC(C(O)C1O)C1=CNC(=O)NC1=O)C(CCC(N)=O)NC(=O)CNC(=N)N
InChI	InChI	1.06	InChI=1S/C17H26N8O8/c18-9(26)2-1-7(24-10(27)5-22-16(19)20)15(31)21-4-8-11(28)12(29)13(33-8)6-3-23-17(32)25-14(6)30/h3,7-8,11-13,28-29H,1-2,4-5H2,(H2,18,26)(H,21,31)(H,24,27)(H4,19,20,22)(H2,23,25,30,32)/t7-,8+,11+,12+,13-/m0/s1
InChIKey	InChI	1.06	XXNQCAOEESDBST-YFKLLHAASA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=N)NCC(=O)N[C@@H](CCC(N)=O)C(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)C2=CNC(=O)NC2=O
SMILES	CACTVS	3.385	NC(=N)NCC(=O)N[CH](CCC(N)=O)C(=O)NC[CH]1O[CH]([CH](O)[CH]1O)C2=CNC(=O)NC2=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	[H]/N=C(/N)\NCC(=O)N[C@@H](CCC(=O)N)C(=O)NC[C@@H]1[C@H]([C@H]([C@@H](O1)C2=CNC(=O)NC2=O)O)O
SMILES	OpenEye OEToolkits	3.1.0.0	C1=C(C(=O)NC(=O)N1)C2C(C(C(O2)CNC(=O)C(CCC(=O)N)NC(=O)CNC(=N)N)O)O

Chemical Database Mapping

Database	Reference ID
PubChem	90059752
SureChEMBL	SCHEMBL15593384