Chemical Components in the PDB

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1BC : Summary

Code

1BC

One-letter code

X

Molecule name

2-{(1S)-1-{[(1Z)-6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene]amino}-2-[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]ethyl}pyrimidin-4(5H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{(1S)-1-{[(1Z)-6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene]amino}-2-[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]ethyl}pyrimidin-4(5H)-one
OpenEye OEToolkits 1.7.6 2-[(1S)-1-[(Z)-(6-chloranyl-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-2-[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]ethyl]-5H-pyrimidin-4-one

Formula

C27 H29 Cl N6 O S

Formal charge

0

Molecular weight

521.077 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1N=C(N=CC1)C(/N=C3/c2ccc(Cl)cc2CC(N3)(C)C)Cc5c(scc5c4cnnc4)CCC
SMILES CACTVS 3.370 CCCc1scc(c1C[CH](N=C2NC(C)(C)Cc3cc(Cl)ccc23)C4=NC(=O)CC=N4)c5c[nH]nc5
SMILES OpenEye OEToolkits 1.7.6 CCCc1c(c(cs1)c2c[nH]nc2)CC(C3=NC(=O)CC=N3)N=C4c5ccc(cc5CC(N4)(C)C)Cl
Canonical SMILES CACTVS 3.370 CCCc1scc(c1C[C@H](N=C2NC(C)(C)Cc3cc(Cl)ccc23)C4=NC(=O)CC=N4)c5c[nH]nc5
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCc1c(c(cs1)c2c[nH]nc2)C[C@@H](C3=NC(=O)CC=N3)/N=C\4/c5ccc(cc5CC(N4)(C)C)Cl

IUPAC InChI

InChI=1S/C27H29ClN6OS/c1-4-5-23-20(21(15-36-23)17-13-30-31-14-17)11-22(26-29-9-8-24(35)33-26)32-25-19-7-6-18(28)10-16(19)12-27(2,3)34-25/h6-7,9-10,13-15,22H,4-5,8,11-12H2,1-3H3,(H,30,31)(H,32,34)/t22-/m0/s1

IUPAC InChI key

SHQGADSMADPNBQ-QFIPXVFZSA-N
1BC

wwPDB Information

Atom count

65 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-11-21

Last modified at

2013-03-01

Status

Released

Obsoleted

Not Assigned