Structural Complex
Chemical ID: A1DZ4
IUPAC Name: (2R)-2-[(1R)-1-{[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino}-2-oxoethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1NCCN(C(=O)N[C@@H](C(=O)NC[C@@H]2NC=CCS2)c2ccccc2)C1=O
InChI: InChI=1S/C18H21N5O4S/c24-15(21-11-13-19-7-4-10-28-13)14(12-5-2-1-3-6-12)22-18(27)23-9-8-20-16(25)17(23)26/h1-7,13-14,19H,8-11H2,(H,20,25)(H,21,24)(H,22,27)/t13-,14-/m1/s1
InChI Key: NLRIIICZHIJRDU-ZIAGYGMSSA-N
Physiochemical Descriptor:
Formula: C23 H27 N5 O8 S
Molecular weight: 533.554
Hydrogen Bond Acceptor: 10
Hydrogen Bond Donor: 5
Rotatable Bonds: 11
Heavy Atoms: 37
Systematic name
Program Version Descriptor
ACDLabs 14.52 (2R)-2-[(1R)-1-{[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino}-2-oxoethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
OpenEye OEToolkits 3.1.0.0 (2~{R})-2-[(1~{R})-1-[[(2~{R})-2-[[4-ethyl-2,3-bis(oxidanylidene)piperazin-1-yl]carbonylamino]-2-(4-hydroxyphenyl)ethanoyl]amino]-2-oxidanylidene-ethyl]-5-methyl-3,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 OC(=O)C=1NC(SCC=1C)C(C=O)NC(=O)C(NC(=O)N1CCN(CC)C(=O)C1=O)c1ccc(O)cc1
InChI InChI 1.06 InChI=1S/C23H27N5O8S/c1-3-27-8-9-28(21(33)20(27)32)23(36)26-17(13-4-6-14(30)7-5-13)18(31)24-15(10-29)19-25-16(22(34)35)12(2)11-37-19/h4-7,10,15,17,19,25,30H,3,8-9,11H2,1-2H3,(H,24,31)(H,26,36)(H,34,35)/t15-,17-,19-/m1/s1
InChIKey InChI 1.06 GYBPIJDSEWIRJD-SZVBFZGTSA-N
SMILES_CANONICAL CACTVS 3.385 CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H](C=O)[C@@H]2NC(=C(C)CS2)C(O)=O)c3ccc(O)cc3)C(=O)C1=O
SMILES CACTVS 3.385 CCN1CCN(C(=O)N[CH](C(=O)N[CH](C=O)[CH]2NC(=C(C)CS2)C(O)=O)c3ccc(O)cc3)C(=O)C1=O
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c2ccc(cc2)O)C(=O)N[C@H](C=O)[C@@H]3NC(=C(CS3)C)C(=O)O
SMILES OpenEye OEToolkits 3.1.0.0 CCN1CCN(C(=O)C1=O)C(=O)NC(c2ccc(cc2)O)C(=O)NC(C=O)C3NC(=C(CS3)C)C(=O)O
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