Chemical Components in the PDB

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S1U : Summary

Code

S1U

One-letter code

X

Molecule name

(4S)-6-chloro-2-{2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl}-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (4S)-6-chloro-2-{2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl}-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
OpenEye OEToolkits 2.0.7 (4~{S})-6-chloranyl-2-[2-[[4-(4-ethylpiperazin-1-yl)phenyl]amino]-2-oxidanylidene-ethyl]-~{N}-isoquinolin-4-yl-3,4-dihydro-1~{H}-isoquinoline-4-carboxamide

Formula

C33 H35 Cl N6 O2

Formal charge

0

Molecular weight

583.123 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCN1CCN(CC1)c1ccc(NC(=O)CN2Cc3ccc(Cl)cc3C(C2)C(=O)Nc2cncc3ccccc32)cc1
SMILES CACTVS 3.385 CCN1CCN(CC1)c2ccc(NC(=O)CN3C[CH](C(=O)Nc4cncc5ccccc45)c6cc(Cl)ccc6C3)cc2
SMILES OpenEye OEToolkits 2.0.7 CCN1CCN(CC1)c2ccc(cc2)NC(=O)CN3Cc4ccc(cc4C(C3)C(=O)Nc5cncc6c5cccc6)Cl
Canonical SMILES CACTVS 3.385 CCN1CCN(CC1)c2ccc(NC(=O)CN3C[C@@H](C(=O)Nc4cncc5ccccc45)c6cc(Cl)ccc6C3)cc2
Canonical SMILES OpenEye OEToolkits 2.0.7 CCN1CCN(CC1)c2ccc(cc2)NC(=O)CN3Cc4ccc(cc4[C@@H](C3)C(=O)Nc5cncc6c5cccc6)Cl

IUPAC InChI

InChI=1S/C33H35ClN6O2/c1-2-38-13-15-40(16-14-38)27-11-9-26(10-12-27)36-32(41)22-39-20-24-7-8-25(34)17-29(24)30(21-39)33(42)37-31-19-35-18-23-5-3-4-6-28(23)31/h3-12,17-19,30H,2,13-16,20-22H2,1H3,(H,36,41)(H,37,42)/t30-/m1/s1

IUPAC InChI key

DCLQGAIWDISPHM-SSEXGKCCSA-N
S1U

wwPDB Information

Atom count

77 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-22

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned