ISDA: 7TIY

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: Y48

IUPAC Name: (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[(N-{[(2,4,5-trifluorophenyl)methoxy]carbonyl}-L-leucyl)amino]propane-1-sulfonic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CNC(=O)OCc1ccccc1)NCC[C@@H]1CCNC1=O

InChI: InChI=1S/C16H21N3O4/c20-14(17-8-6-13-7-9-18-15(13)21)10-19-16(22)23-11-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,17,20)(H,18,21)(H,19,22)/t13-/m1/s1

InChI Key: PJJOURUUIARXFI-CYBMUJFWSA-N

Physiochemical Descriptor:

Formula: C21 H28 F3 N3 O8 S

Molecular weight: 539.523

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 5

Rotatable Bonds: 15

Heavy Atoms: 36

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[(N-{[(2,4,5-trifluorophenyl)methoxy]carbonyl}-L-leucyl)amino]propane-1-sulfonic acid
OpenEye OEToolkits	2.0.7	(1~{S},2~{S})-2-[[(2~{S})-4-methyl-2-[[2,4,5-tris(fluoranyl)phenyl]methoxycarbonylamino]pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)CC(NC(=O)OCc1cc(F)c(F)cc1F)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChI	InChI	1.03	InChI=1S/C21H28F3N3O8S/c1-10(2)5-16(27-21(31)35-9-12-6-14(23)15(24)8-13(12)22)19(29)26-17(20(30)36(32,33)34)7-11-3-4-25-18(11)28/h6,8,10-11,16-17,20,30H,3-5,7,9H2,1-2H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/t11-,16-,17-,20-/m0/s1
InChIKey	InChI	1.03	UQJSPTNSSUFGMT-IREPMIDKSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)C[C@H](NC(=O)OCc1cc(F)c(F)cc1F)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O)=O
SMILES	CACTVS	3.385	CC(C)C[CH](NC(=O)OCc1cc(F)c(F)cc1F)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)S(=O)(=O)O)NC(=O)OCc2cc(c(cc2F)F)F
SMILES	OpenEye OEToolkits	2.0.7	CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCc2cc(c(cc2F)F)F

Chemical Database Mapping

Database	Reference ID
PubChem	163321844

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