ISDA: 9Q04

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CNH

IUPAC Name: (2R)-2-chloro-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1N[C@H]2CSC[C@H]2N1

InChI: InChI=1S/C5H8N2OS/c8-5-6-3-1-9-2-4(3)7-5/h3-4H,1-2H2,(H2,6,7,8)/t3-,4+

InChI Key: YCAYTKNFKBHFCE-ZXZARUISSA-N

Physiochemical Descriptor:

Formula: C10 H15 Cl N2 O3 S

Molecular weight: 278.756

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 3

Rotatable Bonds: 5

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(2R)-2-chloro-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
OpenEye OEToolkits	3.1.0.0	(2~{R})-5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-2-chloranyl-pentanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C1NC2C(CCCC(Cl)C(=O)O)SCC2N1
InChI	InChI	1.06	InChI=1S/C10H15ClN2O3S/c11-5(9(14)15)2-1-3-7-8-6(4-17-7)12-10(16)13-8/h5-8H,1-4H2,(H,14,15)(H2,12,13,16)/t5-,6+,7+,8+/m1/s1
InChIKey	InChI	1.06	YEHKGRGJLXGOHX-KVPKETBZSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)[C@H](Cl)CCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
SMILES	CACTVS	3.385	OC(=O)[CH](Cl)CCC[CH]1SC[CH]2NC(=O)N[CH]12
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C1[C@H]2[C@@H]([C@@H](S1)CCC[C@H](C(=O)O)Cl)NC(=O)N2
SMILES	OpenEye OEToolkits	3.1.0.0	C1C2C(C(S1)CCCC(C(=O)O)Cl)NC(=O)N2