ISDA: 9ZJ6

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C2S

IUPAC Name: methyl (2R,4S)-3-benzyl-2-{[(2S)-1-{[(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-(trihydroxy-lambda~4~-sulfanyl)propan-2-yl]amino}-4-methyl-1-oxopentan-2-yl]amino}-2-oxo-1,3,2lambda~5~-oxazaphospholidine-4-carboxylate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CN[P@@]1(=O)OCCN1Cc1ccccc1)NCC[C@@H]1CCNC1=O

InChI: InChI=1S/C17H25N4O4P/c22-16(18-8-6-15-7-9-19-17(15)23)12-20-26(24)21(10-11-25-26)13-14-4-2-1-3-5-14/h1-5,15H,6-13H2,(H,18,22)(H,19,23)(H,20,24)/t15-,26-/m1/s1

InChI Key: KSNKYSUZCOHSNQ-PVPMGCCUSA-N

Physiochemical Descriptor:

Formula: C24 H37 N4 O10 P S

Molecular weight: 604.610

Hydrogen Bond Acceptor: 10

Hydrogen Bond Donor: 5

Rotatable Bonds: 18

Heavy Atoms: 40

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(1S,2S)-2-({N-[(2R,4S)-3-benzyl-4-(methoxycarbonyl)-2-oxo-1,3,2lambda~5~-oxazaphospholidin-2-yl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
OpenEye OEToolkits	3.1.0.0	(1~{S},2~{S})-2-[[(2~{S})-2-[[(2~{R},4~{S})-4-methoxycarbonyl-2-oxidanylidene-3-(phenylmethyl)-1,3,2$l^{5}-oxazaphospholidin-2-yl]amino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=P1(NC(CC(C)C)C(=O)NC(CC2CCNC2=O)C(O)S(=O)(=O)O)OCC(N1Cc1ccccc1)C(=O)OC
InChI	InChI	1.06	InChI=1S/C24H37N4O10PS/c1-15(2)11-18(22(30)26-19(24(32)40(34,35)36)12-17-9-10-25-21(17)29)27-39(33)28(13-16-7-5-4-6-8-16)20(14-38-39)23(31)37-3/h4-8,15,17-20,24,32H,9-14H2,1-3H3,(H,25,29)(H,26,30)(H,27,33)(H,34,35,36)/t17-,18-,19-,20-,24-,39+/m0/s1
InChIKey	InChI	1.06	ZTIUDRXKSOLVEK-PUJPFVHNSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)[C@@H]1CO[P@](=O)(N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O)=O)N1Cc3ccccc3
SMILES	CACTVS	3.385	COC(=O)[CH]1CO[P](=O)(N[CH](CC(C)C)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=O)N1Cc3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)S(=O)(=O)O)N[P@]2(=O)N([C@@H](CO2)C(=O)OC)Cc3ccccc3
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NP2(=O)N(C(CO2)C(=O)OC)Cc3ccccc3

Feedback Form