ISDA: 3BEB

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: HJ3

IUPAC Name: (2R,4S)-2-[(1R)-1-{[(6S)-6-amino-6-carboxyhexanoyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: C1CSCN1

InChI: InChI=1S/C3H7NS/c1-2-5-3-4-1/h4H,1-3H2

InChI Key: OGYGFUAIIOPWQD-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H25 N3 O6 S

Molecular weight: 375.441

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 5

Rotatable Bonds: 13

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	(2R,4S)-2-[(1R)-1-{[(6S)-6-amino-6-carboxyhexanoyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
OpenEye OEToolkits	1.5.0	(2R,4S)-2-[(1R)-1-[[(6S)-6-amino-7-hydroxy-7-oxo-heptanoyl]amino]-2-oxo-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)CCCCC(C(=O)O)N
SMILES_CANONICAL	CACTVS	3.341	CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)CCCC[C@H](N)C(O)=O)C=O
SMILES	CACTVS	3.341	CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)CCCC[CH](N)C(O)=O)C=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)CCCC[C@@H](C(=O)O)N)C(=O)O)C
SMILES	OpenEye OEToolkits	1.5.0	CC1(C(NC(S1)C(C=O)NC(=O)CCCCC(C(=O)O)N)C(=O)O)C
InChI	InChI	1.03	InChI=1S/C15H25N3O6S/c1-15(2)11(14(23)24)18-12(25-15)9(7-19)17-10(20)6-4-3-5-8(16)13(21)22/h7-9,11-12,18H,3-6,16H2,1-2H3,(H,17,20)(H,21,22)(H,23,24)/t8-,9+,11-,12+/m0/s1
InChIKey	InChI	1.03	AEEFBHZTXIEBJN-BSJXLVFVSA-N

Chemical Database Mapping

Database	Reference ID
PubChem	49867112
ZINC	ZINC000058650060