Chemical Components in the PDB

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3G7 : Summary

Code

3G7

One-letter code

X

Molecule name

(3R)-1-{2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl}-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R)-1-{2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl}-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide
OpenEye OEToolkits 1.7.6 (3R)-N-(3-chloranyl-4-oxidanyl-phenyl)-1-[2-[4-(4-ethanoylphenyl)piperazin-1-yl]-2-oxidanylidene-ethyl]pyrrolidine-3-carboxamide

Formula

C25 H29 Cl N4 O4

Formal charge

0

Molecular weight

484.975 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N2CCN(c1ccc(C(=O)C)cc1)CC2)CN4CCC(C(=O)Nc3ccc(O)c(Cl)c3)C4
SMILES CACTVS 3.385 CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)CN3CC[CH](C3)C(=O)Nc4ccc(O)c(Cl)c4
SMILES OpenEye OEToolkits 1.7.6 CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)CN3CCC(C3)C(=O)Nc4ccc(c(c4)Cl)O
Canonical SMILES CACTVS 3.385 CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)CN3CC[C@H](C3)C(=O)Nc4ccc(O)c(Cl)c4
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)CN3CC[C@H](C3)C(=O)Nc4ccc(c(c4)Cl)O

IUPAC InChI

InChI=1S/C25H29ClN4O4/c1-17(31)18-2-5-21(6-3-18)29-10-12-30(13-11-29)24(33)16-28-9-8-19(15-28)25(34)27-20-4-7-23(32)22(26)14-20/h2-7,14,19,32H,8-13,15-16H2,1H3,(H,27,34)/t19-/m1/s1

IUPAC InChI key

YPNCCYRKEHPJMN-LJQANCHMSA-N
3G7

wwPDB Information

Atom count

63 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-08-14

Last modified at

2014-11-07

Status

Released

Obsoleted

Not Assigned