ISDA: 1FCN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: LOR

IUPAC Name: LORACABEF (Open form)

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Cc1ccccc1)NC[C@H]1CCC=CN1

InChI: InChI=1S/C14H18N2O/c17-14(10-12-6-2-1-3-7-12)16-11-13-8-4-5-9-15-13/h1-3,5-7,9,13,15H,4,8,10-11H2,(H,16,17)/t13-/m1/s1

InChI Key: XKXFXRUTRXIYAU-CYBMUJFWSA-N

Physiochemical Descriptor:

Formula: C16 H18 Cl N3 O4

Molecular weight: 351.785

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 4

Rotatable Bonds: 7

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(6R)-6-[(1S)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-3-chloro-1,4,5,6-tetrahydropyridine-2-carboxylic acid
OpenEye OEToolkits	3.1.0.0	(2~{R})-2-[(1~{S})-1-[[(2~{R})-2-azanyl-2-phenyl-ethanoyl]amino]-2-oxidanylidene-ethyl]-5-chloranyl-1,2,3,4-tetrahydropyridine-6-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(O)C=1NC(CCC=1Cl)C(NC(=O)C(N)c1ccccc1)C=O
InChI	InChI	1.06	InChI=1S/C16H18ClN3O4/c17-10-6-7-11(19-14(10)16(23)24)12(8-21)20-15(22)13(18)9-4-2-1-3-5-9/h1-5,8,11-13,19H,6-7,18H2,(H,20,22)(H,23,24)/t11-,12-,13-/m1/s1
InChIKey	InChI	1.06	ANBZXHFIDXQFOW-JHJVBQTASA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@@H](C(=O)N[C@H](C=O)[C@H]1CCC(=C(N1)C(O)=O)Cl)c2ccccc2
SMILES	CACTVS	3.385	N[CH](C(=O)N[CH](C=O)[CH]1CCC(=C(N1)C(O)=O)Cl)c2ccccc2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)[C@H](C(=O)N[C@H](C=O)[C@H]2CCC(=C(N2)C(=O)O)Cl)N
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)C(C(=O)NC(C=O)C2CCC(=C(N2)C(=O)O)Cl)N

Chemical Database Mapping

Database	Reference ID
PubChem	5288704
SureChEMBL	31339980