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SummaryGeometryRelated PDB entries

A1BI8

Summary
Name:1-[2-chloro-5-(2,6-dimethyl-4-{[(2S)-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methoxy}benzamido)phenyl]cyclopropane-1-carboxylic acid
Formula:C29 H29 Cl N2 O5
Formal charge:0
Formula weight:521.004 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.521-[2-chloro-5-(2,6-dimethyl-4-{[(2S)-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methoxy}benzamido)phenyl]cyclopropane-1-carboxylic acid
OpenEye OEToolkits3.1.0.01-[2-chloranyl-5-[[2,6-dimethyl-4-[[(2~{S})-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]phenyl]carbonylamino]phenyl]cyclopropane-1-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52O=C(O)C1(CC1)c1cc(ccc1Cl)NC(=O)c1c(C)cc(cc1C)OCC1CN(C)c2ccccc2O1
InChIInChI1.06InChI=1S/C29H29ClN2O5/c1-17-12-20(36-16-21-15-32(3)24-6-4-5-7-25(24)37-21)13-18(2)26(17)27(33)31-19-8-9-23(30)22(14-19)29(10-11-29)28(34)35/h4-9,12-14,21H,10-11,15-16H2,1-3H3,(H,31,33)(H,34,35)/t21-/m0/s1
InChIKeyInChI1.06SFYMNHDVJCEATP-NRFANRHFSA-N
SMILES_CANONICALCACTVS3.385CN1C[C@@H](COc2cc(C)c(c(C)c2)C(=O)Nc3ccc(Cl)c(c3)C4(CC4)C(O)=O)Oc5ccccc15
SMILESCACTVS3.385CN1C[CH](COc2cc(C)c(c(C)c2)C(=O)Nc3ccc(Cl)c(c3)C4(CC4)C(O)=O)Oc5ccccc15
SMILES_CANONICALOpenEye OEToolkits3.1.0.0Cc1cc(cc(c1C(=O)Nc2ccc(c(c2)C3(CC3)C(=O)O)Cl)C)OC[C@@H]4CN(c5ccccc5O4)C
SMILESOpenEye OEToolkits3.1.0.0Cc1cc(cc(c1C(=O)Nc2ccc(c(c2)C3(CC3)C(=O)O)Cl)C)OCC4CN(c5ccccc5O4)C

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PDB entries from 2026-01-21

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