ISDA: 5OF0

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 9TB

IUPAC Name: (2~{S})-2-[[(2~{S})-6-[(4-fluorophenyl)methylamino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccccc1

InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H

InChI Key: UHOVQNZJYSORNB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H24 F N3 O8

Molecular weight: 441.408

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 6

Rotatable Bonds: 13

Heavy Atoms: 31

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	(2~{S})-2-[[(2~{S})-6-[(4-fluorophenyl)methylamino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C19H24FN3O8/c20-12-6-4-11(5-7-12)10-21-15(24)3-1-2-13(17(27)28)22-19(31)23-14(18(29)30)8-9-16(25)26/h4-7,13-14H,1-3,8-10H2,(H,21,24)(H,25,26)(H,27,28)(H,29,30)(H2,22,23,31)/t13-,14-/m0/s1
InChIKey	InChI	1.03	ZCBCSGACSCSXNO-KBPBESRZSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)CC[C@H](NC(=O)N[C@@H](CCCC(=O)NCc1ccc(F)cc1)C(O)=O)C(O)=O
SMILES	CACTVS	3.385	OC(=O)CC[CH](NC(=O)N[CH](CCCC(=O)NCc1ccc(F)cc1)C(O)=O)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(ccc1CNC(=O)CCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)F
SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1CNC(=O)CCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O)F

Chemical Database Mapping

Database	Reference ID
PubChem	134693711