Structural Complex
Chemical ID: A1B0V
IUPAC Name: {(2S,4S,6R,13R,13aS)-12-(tert-butoxycarbonyl)-14-[(4,4-difluorocyclohexyl)acetyl]-5-oxo-2,3,5,6,7,12,13,13a-octahydro-1H-6,13-epiminopyrrolo[1',2':1,2]azocino[4,5-b]indol-2-yl}acetic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H]([C@@H]3CCCN13)N2C(=O)CC1CCCCC1
InChI: InChI=1S/C24H29N3O2/c28-21(13-15-7-2-1-3-8-15)27-20-14-17-16-9-4-5-10-18(16)25-22(17)23(27)19-11-6-12-26(19)24(20)29/h4-5,9-10,15,19-20,23,25H,1-3,6-8,11-14H2/t19-,20+,23+/m0/s1
InChI Key: UFLLRZUNIYFRCW-MIZPHKNDSA-N
Physiochemical Descriptor:
Formula: C31 H37 F2 N3 O6
Molecular weight: 585.639
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 1
Rotatable Bonds: 4
Heavy Atoms: 42
Systematic name
Program Version Descriptor
ACDLabs 14.52 {(2S,4S,6R,13R,13aS)-12-(tert-butoxycarbonyl)-14-[(4,4-difluorocyclohexyl)acetyl]-5-oxo-2,3,5,6,7,12,13,13a-octahydro-1H-6,13-epiminopyrrolo[1',2':1,2]azocino[4,5-b]indol-2-yl}acetic acid
OpenEye OEToolkits 3.1.0.0 2-[(1~{R},12~{R},16~{S},18~{S})-19-[2-[4,4-bis(fluoranyl)cyclohexyl]ethanoyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-13-oxidanylidene-3,14,19-triazapentacyclo[10.6.1.0^{2,10}.0^{4,9}.0^{14,18}]nonadeca-2(10),4,6,8-tetraen-16-yl]ethanoic acid
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 FC1(F)CCC(CC1)CC(=O)N1C2Cc3c4ccccc4n(c3C1C1CC(CC(=O)O)CN1C2=O)C(=O)OC(C)(C)C
InChI InChI 1.06 InChI=1S/C31H37F2N3O6/c1-30(2,3)42-29(41)36-21-7-5-4-6-19(21)20-15-23-28(40)34-16-18(14-25(38)39)12-22(34)27(26(20)36)35(23)24(37)13-17-8-10-31(32,33)11-9-17/h4-7,17-18,22-23,27H,8-16H2,1-3H3,(H,38,39)/t18-,22-,23+,27+/m0/s1
InChIKey InChI 1.06 OFFYGZLXINDEPD-PQRZKXTNSA-N
SMILES_CANONICAL CACTVS 3.385 CC(C)(C)OC(=O)n1c2ccccc2c3C[C@H]4N([C@H]([C@@H]5C[C@H](CN5C4=O)CC(O)=O)c13)C(=O)CC6CCC(F)(F)CC6
SMILES CACTVS 3.385 CC(C)(C)OC(=O)n1c2ccccc2c3C[CH]4N([CH]([CH]5C[CH](CN5C4=O)CC(O)=O)c13)C(=O)CC6CCC(F)(F)CC6
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CC(C)(C)OC(=O)n1c2ccccc2c3c1[C@H]4[C@@H]5C[C@H](CN5C(=O)[C@@H](C3)N4C(=O)CC6CCC(CC6)(F)F)CC(=O)O
SMILES OpenEye OEToolkits 3.1.0.0 CC(C)(C)OC(=O)n1c2ccccc2c3c1C4C5CC(CN5C(=O)C(C3)N4C(=O)CC6CCC(CC6)(F)F)CC(=O)O
Feedback Form
Name
Email
Institute
Feedback