Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@X(formerly Twitter)PDBj@BlueSkyPDBj@YouTubewwPDB FoundationwwPDBDonate
RCSB PDBPDBeBMRBAdv. SearchSearch help
SummaryGeometryRelated PDB entries

A1A2B

Summary
Name:4-{(3S)-9-(cyclohexylmethyl)-5-[(3R,5R)-4-(3-fluoro-5-methoxyphenyl)-3,5-dimethylpiperazine-1-sulfonyl]-3-methyl-1,5,9-triazacyclododecane-1-sulfonyl}-N,N-dimethylaniline
Formula:C38 H61 F N6 O5 S2
Formal charge:0
Formula weight:765.057 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.014-{(3S)-9-(cyclohexylmethyl)-5-[(3R,5R)-4-(3-fluoro-5-methoxyphenyl)-3,5-dimethylpiperazine-1-sulfonyl]-3-methyl-1,5,9-triazacyclododecane-1-sulfonyl}-N,N-dimethylaniline
OpenEye OEToolkits2.0.74-[[(3~{S})-9-(cyclohexylmethyl)-5-[(3~{R},5~{R})-4-(3-fluoranyl-5-methoxy-phenyl)-3,5-dimethyl-piperazin-1-yl]sulfonyl-3-methyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-~{N},~{N}-dimethyl-aniline

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CC1CN(CC(C)N1c1cc(F)cc(OC)c1)S(=O)(=O)N1CCCN(CC2CCCCC2)CCCN(CC(C)C1)S(=O)(=O)c1ccc(cc1)N(C)C
InChIInChI1.06InChI=1S/C38H61FN6O5S2/c1-30-25-42(51(46,47)38-16-14-35(15-17-38)40(4)5)20-10-18-41(29-33-12-8-7-9-13-33)19-11-21-43(26-30)52(48,49)44-27-31(2)45(32(3)28-44)36-22-34(39)23-37(24-36)50-6/h14-17,22-24,30-33H,7-13,18-21,25-29H2,1-6H3/t30-,31+,32+/m0/s1
InChIKeyInChI1.06LIDUHPAGWLBVCL-DCMFLLSESA-N
SMILES_CANONICALCACTVS3.385COc1cc(F)cc(c1)N2[C@H](C)CN(C[C@H]2C)[S](=O)(=O)N3CCCN(CCCN(C[C@H](C)C3)[S](=O)(=O)c4ccc(cc4)N(C)C)CC5CCCCC5
SMILESCACTVS3.385COc1cc(F)cc(c1)N2[CH](C)CN(C[CH]2C)[S](=O)(=O)N3CCCN(CCCN(C[CH](C)C3)[S](=O)(=O)c4ccc(cc4)N(C)C)CC5CCCCC5
SMILES_CANONICALOpenEye OEToolkits2.0.7C[C@H]1CN(CCCN(CCCN(C1)S(=O)(=O)N2C[C@H](N([C@@H](C2)C)c3cc(cc(c3)F)OC)C)CC4CCCCC4)S(=O)(=O)c5ccc(cc5)N(C)C
SMILESOpenEye OEToolkits2.0.7CC1CN(CCCN(CCCN(C1)S(=O)(=O)N2CC(N(C(C2)C)c3cc(cc(c3)F)OC)C)CC4CCCCC4)S(=O)(=O)c5ccc(cc5)N(C)C

247947

PDB entries from 2026-01-21

PDB statisticsPDBj update infoContact PDBjnumon