Structural Complex
Chemical ID: A1H70
IUPAC Name: (1~{S},4~{S},7~{S},8~{S},9~{R})-13-[3,5-bis(chloranyl)phenyl]sulfonyl-8-ethenyl-2-oxidanylidene-3,13-diazatricyclo[7.3.1.0^{3,7}]tridecane-4-carboxylic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1[C@@H]2CCC[C@H](C[C@@H]3CCCN13)N2S(=O)(=O)c1ccccc1
InChI: InChI=1S/C17H22N2O3S/c20-17-16-10-4-6-14(12-13-7-5-11-18(13)17)19(16)23(21,22)15-8-2-1-3-9-15/h1-3,8-9,13-14,16H,4-7,10-12H2/t13-,14+,16-/m0/s1
InChI Key: DYPJLOWBBXRHLR-LZWOXQAQSA-N
Physiochemical Descriptor:
Formula: C20 H22 Cl2 N2 O5 S
Molecular weight: 473.370
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 1
Rotatable Bonds: 4
Heavy Atoms: 30
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (1~{S},4~{S},7~{S},8~{S},9~{R})-13-[3,5-bis(chloranyl)phenyl]sulfonyl-8-ethenyl-2-oxidanylidene-3,13-diazatricyclo[7.3.1.0^{3,7}]tridecane-4-carboxylic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C20H22Cl2N2O5S/c1-2-14-15-6-7-18(20(26)27)23(15)19(25)17-5-3-4-16(14)24(17)30(28,29)13-9-11(21)8-12(22)10-13/h2,8-10,14-18H,1,3-7H2,(H,26,27)/t14-,15-,16+,17-,18-/m0/s1
InChIKey InChI 1.06 SRHNUYKTBCXYAO-JCECYMMASA-N
SMILES_CANONICAL CACTVS 3.385 OC(=O)[C@@H]1CC[C@H]2[C@H](C=C)[C@H]3CCC[C@H](N3[S](=O)(=O)c4cc(Cl)cc(Cl)c4)C(=O)N12
SMILES CACTVS 3.385 OC(=O)[CH]1CC[CH]2[CH](C=C)[CH]3CCC[CH](N3[S](=O)(=O)c4cc(Cl)cc(Cl)c4)C(=O)N12
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 C=C[C@@H]1[C@H]2CCC[C@H](N2S(=O)(=O)c3cc(cc(c3)Cl)Cl)C(=O)N4[C@H]1CC[C@H]4C(=O)O
SMILES OpenEye OEToolkits 2.0.7 C=CC1C2CCCC(N2S(=O)(=O)c3cc(cc(c3)Cl)Cl)C(=O)N4C1CCC4C(=O)O
Chemical Database Mapping
Database Reference ID
PubChem 171396560
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