ISDA: 9PTU

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CK5

IUPAC Name: L-gamma-glutamyl-S-{6-chloro-5-[(3,5-dimethylphenoxy)carbonyl]-3-fluoropyridin-2-yl}-L-cysteinylglycine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Oc1ccccc1)c1cccnc1

InChI: InChI=1S/C12H9NO2/c14-12(10-5-4-8-13-9-10)15-11-6-2-1-3-7-11/h1-9H

InChI Key: QEJPOSAIULNDLU-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C24 H26 Cl F N4 O8 S

Molecular weight: 585.002

Hydrogen Bond Acceptor: 11

Hydrogen Bond Donor: 5

Rotatable Bonds: 16

Heavy Atoms: 39

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	L-gamma-glutamyl-S-{6-chloro-5-[(3,5-dimethylphenoxy)carbonyl]-3-fluoropyridin-2-yl}-L-cysteinylglycine
OpenEye OEToolkits	3.1.0.0	(2~{S})-2-azanyl-5-[[(2~{R})-3-[6-chloranyl-5-(3,5-dimethylphenoxy)carbonyl-3-fluoranyl-pyridin-2-yl]sulfanyl-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Clc1nc(SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)c(F)cc1C(=O)Oc1cc(C)cc(C)c1
InChI	InChI	1.06	InChI=1S/C24H26ClFN4O8S/c1-11-5-12(2)7-13(6-11)38-24(37)14-8-15(26)22(30-20(14)25)39-10-17(21(34)28-9-19(32)33)29-18(31)4-3-16(27)23(35)36/h5-8,16-17H,3-4,9-10,27H2,1-2H3,(H,28,34)(H,29,31)(H,32,33)(H,35,36)/t16-,17-/m0/s1
InChIKey	InChI	1.06	QIYLQVBXFUXWOQ-IRXDYDNUSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(C)cc(OC(=O)c2cc(F)c(SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)nc2Cl)c1
SMILES	CACTVS	3.385	Cc1cc(C)cc(OC(=O)c2cc(F)c(SC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O)nc2Cl)c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1cc(cc(c1)OC(=O)c2cc(c(nc2Cl)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)F)C
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cc(cc(c1)OC(=O)c2cc(c(nc2Cl)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)F)C