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SummaryGeometryRelated PDB entries

SK0

Summary
Name:(1R)-6-chloro-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
Formula:C16 H16 Cl N O2
Formal charge:0
Formula weight:289.757 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(1R)-6-chloro-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
OpenEye OEToolkits2.0.7(1~{R})-6-chloranyl-1-phenyl-2,3,4,5-tetrahydro-1~{H}-3-benzazepine-7,8-diol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c31c(CCNCC1c2ccccc2)c(Cl)c(c(c3)O)O
InChIInChI1.03InChI=1S/C16H16ClNO2/c17-15-11-6-7-18-9-13(10-4-2-1-3-5-10)12(11)8-14(19)16(15)20/h1-5,8,13,18-20H,6-7,9H2/t13-/m1/s1
InChIKeyInChI1.03GHWJEDJMOVUXEC-CYBMUJFWSA-N
SMILES_CANONICALCACTVS3.385Oc1cc2[C@H](CNCCc2c(Cl)c1O)c3ccccc3
SMILESCACTVS3.385Oc1cc2[CH](CNCCc2c(Cl)c1O)c3ccccc3
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc(cc1)[C@H]2CNCCc3c2cc(c(c3Cl)O)O
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)C2CNCCc3c2cc(c(c3Cl)O)O

223532

PDB entries from 2024-08-07

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