ISDA: 9Z5T

A1C02

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C02

IUPAC Name: (3R)-7-fluoro-3-{[(2R)-2-(3-fluoro-4-phosphonophenyl)-2-{[3-(methanesulfonyl)-2-oxoimidazolidine-1-carbonyl]amino}acetyl]amino}-2-hydroxy-3,4-dihydro-2H-1,2-benzoxaborinine-8-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(N[C@@H]1BOc2ccccc2C1)[C@H](NC(=O)N1CCNC1=O)c1ccccc1

InChI: InChI=1S/C20H21BN4O4/c26-18(23-16-12-14-8-4-5-9-15(14)29-21-16)17(13-6-2-1-3-7-13)24-20(28)25-11-10-22-19(25)27/h1-9,16-17,21H,10-12H2,(H,22,27)(H,23,26)(H,24,28)/t16-,17+/m0/s1

InChI Key: CKGADENLCMQVPL-DLBZAZTESA-N

Physiochemical Descriptor:

Formula: C22 H22 B F2 N4 O12 P S

Molecular weight: 646.276

Hydrogen Bond Acceptor: 12

Hydrogen Bond Donor: 6

Rotatable Bonds: 11

Heavy Atoms: 43

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(3R)-7-fluoro-3-{[(2R)-2-(3-fluoro-4-phosphonophenyl)-2-{[3-(methanesulfonyl)-2-oxoimidazolidine-1-carbonyl]amino}acetyl]amino}-2-hydroxy-3,4-dihydro-2H-1,2-benzoxaborinine-8-carboxylic acid
OpenEye OEToolkits	3.1.0.0	(3~{R})-7-fluoranyl-3-[[(2~{R})-2-(3-fluoranyl-4-phosphono-phenyl)-2-[(3-methylsulfonyl-2-oxidanylidene-imidazolidin-1-yl)carbonylamino]ethanoyl]amino]-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CS(=O)(=O)N1CCN(C1=O)C(=O)NC(c1ccc(c(F)c1)P(=O)(O)O)C(=O)NC1Cc2ccc(F)c(c2OB1O)C(=O)O
InChI	InChI	1.06	InChI=1S/C22H22BF2N4O12PS/c1-43(39,40)29-7-6-28(22(29)34)21(33)27-17(10-3-5-14(13(25)8-10)42(36,37)38)19(30)26-15-9-11-2-4-12(24)16(20(31)32)18(11)41-23(15)35/h2-5,8,15,17,35H,6-7,9H2,1H3,(H,26,30)(H,27,33)(H,31,32)(H2,36,37,38)/t15-,17+/m0/s1
InChIKey	InChI	1.06	GGGMICNUPVVXMH-DOTOQJQBSA-N
SMILES_CANONICAL	CACTVS	3.385	C[S](=O)(=O)N1CCN(C(=O)N[C@@H](C(=O)N[C@H]2Cc3ccc(F)c(C(O)=O)c3OB2O)c4ccc(c(F)c4)[P](O)(O)=O)C1=O
SMILES	CACTVS	3.385	C[S](=O)(=O)N1CCN(C(=O)N[CH](C(=O)N[CH]2Cc3ccc(F)c(C(O)=O)c3OB2O)c4ccc(c(F)c4)[P](O)(O)=O)C1=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	B1([C@H](Cc2ccc(c(c2O1)C(=O)O)F)NC(=O)[C@@H](c3ccc(c(c3)F)P(=O)(O)O)NC(=O)N4CCN(C4=O)S(=O)(=O)C)O
SMILES	OpenEye OEToolkits	3.1.0.0	B1(C(Cc2ccc(c(c2O1)C(=O)O)F)NC(=O)C(c3ccc(c(c3)F)P(=O)(O)O)NC(=O)N4CCN(C4=O)S(=O)(=O)C)O

Chemical Database Mapping

Database	Reference ID
PubChem	166142404

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