Structural Complex
Chemical ID: 3LU
IUPAC Name: 1-({(2R)-4-carboxy-2-[(R)-carboxy{[(2R)-2-phenyl-2-sulfoacetyl]amino}methyl]-3,6-dihydro-2H-1,3-thiazin-5-yl}methyl)pyridinium
Formal Charge: 1
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Cc1ccccc1)NC[C@@H]1NC=C(C[n+]2ccccc2)CS1
InChI: InChI=1S/C19H21N3OS/c23-18(11-16-7-3-1-4-8-16)20-13-19-21-12-17(15-24-19)14-22-9-5-2-6-10-22/h1-10,12,19,21H,11,13-15H2/p+1/t19-/m1/s1
InChI Key: OLZBFOHIBKFZPB-LJQANCHMSA-O
Physiochemical Descriptor:
Formula: C21 H22 N3 O8 S2
Molecular weight: 508.545
Hydrogen Bond Acceptor: 10
Hydrogen Bond Donor: 5
Rotatable Bonds: 10
Heavy Atoms: 34
Systematic name
Program Version Descriptor
ACDLabs 12.01 1-({(2R)-4-carboxy-2-[(R)-carboxy{[(2R)-2-phenyl-2-sulfoacetyl]amino}methyl]-3,6-dihydro-2H-1,3-thiazin-5-yl}methyl)pyridinium
OpenEye OEToolkits 1.7.6 (2R)-2-[(1R)-2-oxidanyl-2-oxidanylidene-1-[[(2R)-2-phenyl-2-sulfo-ethanoyl]amino]ethyl]-5-(pyridin-1-ium-1-ylmethyl)-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=S(=O)(O)C(c1ccccc1)C(=O)NC(C(=O)O)C2SCC(=C(N2)C(=O)O)C[n+]3ccccc3
InChI InChI 1.03 InChI=1S/C21H21N3O8S2/c25-18(17(34(30,31)32)13-7-3-1-4-8-13)22-16(21(28)29)19-23-15(20(26)27)14(12-33-19)11-24-9-5-2-6-10-24/h1-10,16-17,19,23H,11-12H2,(H3-,22,25,26,27,28,29,30,31,32)/p+1/t16-,17+,19+/m0/s1
InChIKey InChI 1.03 UZIDEBFKNVWIPU-YQVWRLOYSA-O
SMILES_CANONICAL CACTVS 3.385 OC(=O)[C@@H](NC(=O)[C@@H](c1ccccc1)[S](O)(=O)=O)[C@@H]2NC(=C(CS2)C[n+]3ccccc3)C(O)=O
SMILES CACTVS 3.385 OC(=O)[CH](NC(=O)[CH](c1ccccc1)[S](O)(=O)=O)[CH]2NC(=C(CS2)C[n+]3ccccc3)C(O)=O
SMILES_CANONICAL OpenEye OEToolkits 1.7.6 c1ccc(cc1)[C@H](C(=O)N[C@@H]([C@@H]2NC(=C(CS2)C[n+]3ccccc3)C(=O)O)C(=O)O)S(=O)(=O)O
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C(C(=O)NC(C2NC(=C(CS2)C[n+]3ccccc3)C(=O)O)C(=O)O)S(=O)(=O)O
Chemical Database Mapping
Database Reference ID
PubChem 137348157
ZINC ZINC000263621112
Feedback Form
Name
Email
Institute
Feedback