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CVA

Summary
Name:2-[(4-{5-[(4aR,8aS)-3-cycloheptyl-4-oxo-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl]-2-methoxyphenyl}phenyl)formamido]-N-(2-hydroxyethyl)acetamide
Formula:C33 H40 N4 O5
Formal charge:0
Formula weight:572.694 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.54-[5-[(4~{a}~{R},8~{a}~{S})-3-cycloheptyl-4-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-[2-(2-hydroxyethylamino)-2-oxidanylidene-ethyl]benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C33H40N4O5/c1-42-29-17-16-24(20-28(29)22-12-14-23(15-13-22)32(40)35-21-30(39)34-18-19-38)31-26-10-6-7-11-27(26)33(41)37(36-31)25-8-4-2-3-5-9-25/h6-7,12-17,20,25-27,38H,2-5,8-11,18-19,21H2,1H3,(H,34,39)(H,35,40)/t26-,27+/m0/s1
InChIKeyInChI1.03JLYZYBSDRODYRP-RRPNLBNLSA-N
SMILES_CANONICALCACTVS3.385COc1ccc(cc1c2ccc(cc2)C(=O)NCC(=O)NCCO)C3=NN(C4CCCCCC4)C(=O)[C@@H]5CC=CC[C@H]35
SMILESCACTVS3.385COc1ccc(cc1c2ccc(cc2)C(=O)NCC(=O)NCCO)C3=NN(C4CCCCCC4)C(=O)[CH]5CC=CC[CH]35
SMILES_CANONICALOpenEye OEToolkits2.0.5COc1ccc(cc1c2ccc(cc2)C(=O)NCC(=O)NCCO)C3=NN(C(=O)[C@H]4[C@@H]3CC=CC4)C5CCCCCC5
SMILESOpenEye OEToolkits2.0.5COc1ccc(cc1c2ccc(cc2)C(=O)NCC(=O)NCCO)C3=NN(C(=O)C4C3CC=CC4)C5CCCCCC5

217705

PDB entries from 2024-03-27

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