Structural Complex
Chemical ID: A1BUJ
IUPAC Name: (6R,12R)-6-(5-bromofuran-2-yl)-7,9-dimethyl-8,10-dioxo-11-phenyl-7,8,9,10-tetrahydro-6H-pyrimido[4',5':3,4]pyrrolo[2,1-c][1,4]benzoxazine-2-carboxylic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=c1[nH]c(=O)c2c(-c3ccccc3)n3c(c2[nH]1)[C@H](c1ccco1)Oc1ccccc1-3
InChI: InChI=1S/C23H15N3O4/c27-22-17-18(24-23(28)25-22)20-21(16-11-6-12-29-16)30-15-10-5-4-9-14(15)26(20)19(17)13-7-2-1-3-8-13/h1-12,21H,(H2,24,25,27,28)/t21-/m0/s1
InChI Key: CVJCRASHJYVJIQ-NRFANRHFSA-N
Physiochemical Descriptor:
Formula: C26 H18 Br N3 O6
Molecular weight: 548.342
Hydrogen Bond Acceptor: 9
Hydrogen Bond Donor: 1
Rotatable Bonds: 5
Heavy Atoms: 36
Systematic name
Program Version Descriptor
ACDLabs 14.52 (6R,12R)-6-(5-bromofuran-2-yl)-7,9-dimethyl-8,10-dioxo-11-phenyl-7,8,9,10-tetrahydro-6H-pyrimido[4',5':3,4]pyrrolo[2,1-c][1,4]benzoxazine-2-carboxylic acid
OpenEye OEToolkits 3.1.0.0 (9~{R})-9-(5-bromanylfuran-2-yl)-12,14-dimethyl-13,15-bis(oxidanylidene)-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-2(7),3,5,10,16-pentaene-4-carboxylic acid
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 Brc1ccc(o1)C1Oc2ccc(cc2n2c(c3ccccc3)c3C(=O)N(C)C(=O)N(C)c3c12)C(=O)O
InChI InChI 1.06 InChI=1S/C26H18BrN3O6/c1-28-21-19(24(31)29(2)26(28)34)20(13-6-4-3-5-7-13)30-15-12-14(25(32)33)8-9-16(15)36-23(22(21)30)17-10-11-18(27)35-17/h3-12,23H,1-2H3,(H,32,33)/t23-/m0/s1
InChIKey InChI 1.06 GNHIGSRGYXEQEP-QHCPKHFHSA-N
SMILES_CANONICAL CACTVS 3.385 CN1C(=O)N(C)c2c3[C@@H](Oc4ccc(cc4n3c(c5ccccc5)c2C1=O)C(O)=O)c6oc(Br)cc6
SMILES CACTVS 3.385 CN1C(=O)N(C)c2c3[CH](Oc4ccc(cc4n3c(c5ccccc5)c2C1=O)C(O)=O)c6oc(Br)cc6
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CN1c2c(c(n-3c2[C@@H](Oc4c3cc(cc4)C(=O)O)c5ccc(o5)Br)c6ccccc6)C(=O)N(C1=O)C
SMILES OpenEye OEToolkits 3.1.0.0 CN1c2c(c(n-3c2C(Oc4c3cc(cc4)C(=O)O)c5ccc(o5)Br)c6ccccc6)C(=O)N(C1=O)C
Chemical Database Mapping
Database Reference ID
PubChem 71108905
SureChEMBL SCHEMBL14232628
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