Chemical Components in the PDB

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4VJ : Summary

Code

4VJ

One-letter code

X

Molecule name

2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-(2-{[(1S,3R)-3-hydroxycyclopentyl]amino}pyrimidin-4-yl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-(2-{[(1S,3R)-3-hydroxycyclopentyl]amino}pyrimidin-4-yl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-1-one
OpenEye OEToolkits 1.9.2 2-[(1S)-1-(3-chlorophenyl)-2-oxidanyl-ethyl]-8-[2-[[(1S,3R)-3-oxidanylcyclopentyl]amino]pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one

Formula

C25 H28 Cl N5 O3

Formal charge

0

Molecular weight

481.975 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C4N(CCCn3cc(c2nc(NC1CCC(C1)O)ncc2)cc34)C(CO)c5cc(ccc5)Cl
SMILES CACTVS 3.385 OC[CH](N1CCCn2cc(cc2C1=O)c3ccnc(N[CH]4CC[CH](O)C4)n3)c5cccc(Cl)c5
SMILES OpenEye OEToolkits 1.9.2 c1cc(cc(c1)Cl)C(CO)N2CCCn3cc(cc3C2=O)c4ccnc(n4)NC5CCC(C5)O
Canonical SMILES CACTVS 3.385 OC[C@@H](N1CCCn2cc(cc2C1=O)c3ccnc(N[C@H]4CC[C@@H](O)C4)n3)c5cccc(Cl)c5
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(cc(c1)Cl)[C@@H](CO)N2CCCn3cc(cc3C2=O)c4ccnc(n4)N[C@H]5CC[C@H](C5)O

IUPAC InChI

InChI=1S/C25H28ClN5O3/c26-18-4-1-3-16(11-18)23(15-32)31-10-2-9-30-14-17(12-22(30)24(31)34)21-7-8-27-25(29-21)28-19-5-6-20(33)13-19/h1,3-4,7-8,11-12,14,19-20,23,32-33H,2,5-6,9-10,13,15H2,(H,27,28,29)/t19-,20+,23+/m0/s1

IUPAC InChI key

ZQJZOIMPHMQLOK-MIZPHKNDSA-N
4VJ

wwPDB Information

Atom count

62 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-06-05

Last modified at

2015-09-04

Status

Released

Obsoleted

Not Assigned