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SummaryGeometryRelated PDB entries

7TP

Summary
Name:5-{(3R)-3-(4-hydroxybenzyl)-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-yl}furan-2-carbaldehyde
Formula:C33 H32 N4 O6 S
Formal charge:0
Formula weight:612.695 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.015-{(3R)-3-(4-hydroxybenzyl)-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-yl}furan-2-carbaldehyde
OpenEye OEToolkits1.7.65-[(3R)-3-[(4-hydroxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]furan-2-carbaldehyde

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=Cc6oc(c1cc4c(cc1)N(Cc2cncn2C)CC(N(S(=O)(=O)c3ccc(OC)cc3)C4)Cc5ccc(O)cc5)cc6
InChIInChI1.03InChI=1S/C33H32N4O6S/c1-35-22-34-17-27(35)20-36-19-26(15-23-3-6-28(39)7-4-23)37(44(40,41)31-11-8-29(42-2)9-12-31)18-25-16-24(5-13-32(25)36)33-14-10-30(21-38)43-33/h3-14,16-17,21-22,26,39H,15,18-20H2,1-2H3/t26-/m1/s1
InChIKeyInChI1.03HXGORCFYRJWSGR-AREMUKBSSA-N
SMILES_CANONICALCACTVS3.370COc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3N(C[C@H]2Cc4ccc(O)cc4)Cc5cncn5C)c6oc(C=O)cc6
SMILESCACTVS3.370COc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3N(C[CH]2Cc4ccc(O)cc4)Cc5cncn5C)c6oc(C=O)cc6
SMILES_CANONICALOpenEye OEToolkits1.7.6Cn1cncc1CN2C[C@H](N(Cc3c2ccc(c3)c4ccc(o4)C=O)S(=O)(=O)c5ccc(cc5)OC)Cc6ccc(cc6)O
SMILESOpenEye OEToolkits1.7.6Cn1cncc1CN2CC(N(Cc3c2ccc(c3)c4ccc(o4)C=O)S(=O)(=O)c5ccc(cc5)OC)Cc6ccc(cc6)O

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PDB entries from 2024-07-10

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