Structural Complex
Chemical ID: A1EOV
IUPAC Name: 2-[(3~{a}~{R},6~{a}~{S})-2-methyl-1,3,3~{a},4,6,6~{a}-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-~{N}-[(5-methylpyrazin-2-yl)methyl]-5-oxidanylidene-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(NCc1cnccn1)c1c(=O)c2ccc(N3C[C@H]4CNC[C@H]4C3)nc2n2c1sc1ccccc12
InChI: InChI=1S/C26H23N7O2S/c34-23-18-5-6-21(32-13-15-9-28-10-16(15)14-32)31-24(18)33-19-3-1-2-4-20(19)36-26(33)22(23)25(35)30-12-17-11-27-7-8-29-17/h1-8,11,15-16,28H,9-10,12-14H2,(H,30,35)/t15-,16+
InChI Key: ODBHQFZABBXJBX-IYBDPMFKSA-N
Physiochemical Descriptor:
Formula: C28 H27 N7 O2 S
Molecular weight: 525.625
Hydrogen Bond Acceptor: 9
Hydrogen Bond Donor: 1
Rotatable Bonds: 6
Heavy Atoms: 38
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 2-[(3~{a}~{R},6~{a}~{S})-2-methyl-1,3,3~{a},4,6,6~{a}-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-~{N}-[(5-methylpyrazin-2-yl)methyl]-5-oxidanylidene-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C28H27N7O2S/c1-16-9-30-19(10-29-16)11-31-27(37)24-25(36)20-7-8-23(34-14-17-12-33(2)13-18(17)15-34)32-26(20)35-21-5-3-4-6-22(21)38-28(24)35/h3-10,17-18H,11-15H2,1-2H3,(H,31,37)/t17-,18+
InChIKey InChI 1.06 KJAFGGSRXHIQPT-HDICACEKSA-N
SMILES_CANONICAL CACTVS 3.385 CN1C[C@H]2CN(C[C@H]2C1)c3ccc4C(=O)C(=C5Sc6ccccc6N5c4n3)C(=O)NCc7cnc(C)cn7
SMILES CACTVS 3.385 CN1C[CH]2CN(C[CH]2C1)c3ccc4C(=O)C(=C5Sc6ccccc6N5c4n3)C(=O)NCc7cnc(C)cn7
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1cnc(cn1)CNC(=O)C2=C3N(c4ccccc4S3)c5c(ccc(n5)N6C[C@H]7CN(C[C@H]7C6)C)C2=O
SMILES OpenEye OEToolkits 2.0.7 Cc1cnc(cn1)CNC(=O)C2=C3N(c4ccccc4S3)c5c(ccc(n5)N6CC7CN(CC7C6)C)C2=O
Chemical Database Mapping
Database Reference ID
PubChem 165429166
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