Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
SummaryGeometryRelated PDB entries

S1L

Summary
Name:(4S)-6-chloro-N-(isoquinolin-4-yl)-2-{2-[3-(morpholin-4-yl)anilino]-2-oxoethyl}-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Formula:C31 H30 Cl N5 O3
Formal charge:0
Formula weight:556.055 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(4S)-6-chloro-N-(isoquinolin-4-yl)-2-{2-[3-(morpholin-4-yl)anilino]-2-oxoethyl}-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
OpenEye OEToolkits2.0.7(4~{S})-6-chloranyl-~{N}-isoquinolin-4-yl-2-[2-[(3-morpholin-4-ylphenyl)amino]-2-oxidanylidene-ethyl]-3,4-dihydro-1~{H}-isoquinoline-4-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1ccc2CN(CC(C(=O)Nc3cncc4ccccc43)c2c1)CC(=O)Nc1cc(ccc1)N1CCOCC1
InChIInChI1.06InChI=1S/C31H30ClN5O3/c32-23-9-8-22-18-36(20-30(38)34-24-5-3-6-25(15-24)37-10-12-40-13-11-37)19-28(27(22)14-23)31(39)35-29-17-33-16-21-4-1-2-7-26(21)29/h1-9,14-17,28H,10-13,18-20H2,(H,34,38)(H,35,39)/t28-/m1/s1
InChIKeyInChI1.06SGZDWTLRWWIYQR-MUUNZHRXSA-N
SMILES_CANONICALCACTVS3.385Clc1ccc2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)CC(=O)Nc5cccc(c5)N6CCOCC6
SMILESCACTVS3.385Clc1ccc2CN(C[CH](C(=O)Nc3cncc4ccccc34)c2c1)CC(=O)Nc5cccc(c5)N6CCOCC6
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)CC(=O)Nc5cccc(c5)N6CCOCC6
SMILESOpenEye OEToolkits2.0.7c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc(cc4)Cl)CC(=O)Nc5cccc(c5)N6CCOCC6

222624

PDB entries from 2024-07-17

PDB statisticsPDBj update infoContact PDBjnumon